Summary

IMPPAT Phytochemical identifier: IMPHY011134

Phytochemical name: Tragopogonoside D

Synonymous chemical names:
tragopogonoside d

External chemical identifiers:
CID:101630680, ZINC:ZINC000255278119

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@H]([C@@H]2O)OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(C[C@H]2O)C)(C)CC[C@@H]2[C@]4(C)CC[C@@H](C2(C)C)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-38-34(57)35(22(49)19-61-38)64-39-32(55)29(52)28(51)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(63-40-33(56)30(53)31(54)36(65-40)37(58)59)43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22+,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1

InChIKey:
WUOHYUTZWMVEEG-BZBOFJEMSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@H]O)CO[C@H][C@@H]6O))OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6C[C@H]%14O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))C)C)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O, CC=C(C)C, CO, CO[C@@H](C)OC, CO[C@H](C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 2.548

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Chemical structure download