Summary

IMPPAT Phytochemical identifier: IMPHY014555

Phytochemical name: Withaperuvin H

Synonymous chemical names:
withaperuvin h

External chemical identifiers:
CID:101422962, ChEBI:168660

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Chemical structure information

SMILES:
OC1CS[C@@H]2C3([C@@H](O1)C=CC(=O)[C@]3(C)[C@@H]1[C@@H](C2)[C@]2(O)CC[C@]([C@]2(CC1)C)(O)[C@]([C@H]1CC(=C(C(=O)O1)C)C)(O)C)O

InChI:
InChI=1S/C30H42O9S/c1-15-12-21(39-24(33)16(15)2)27(5,34)29(36)11-10-28(35)18-13-22-30(37)20(38-23(32)14-40-22)7-6-19(31)26(30,4)17(18)8-9-25(28,29)3/h6-7,17-18,20-23,32,34-37H,8-14H2,1-5H3/t17-,18+,20-,21+,22-,23?,25-,26-,27-,28+,29+,30?/m0/s1

InChIKey:
RALUHIBMVXYCHB-BKHUMHIESA-N

DeepSMILES:
OCCS[C@@H]C[C@@H]O7)C=CC=O)[C@]6C)[C@@H][C@@H]C%10)[C@]O)CC[C@][C@]5CC9))C))O)[C@][C@H]CC=CC=O)O6))C))C))))O)C)))))))))))))O

Functional groups:
CC(O)OC, CC1=C(C)C(=O)OCC1, CC=CC(C)=O, CO, CSC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CC3SCCOC4C=CC(=O)C2C43)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CC3SCCOC4CCC(O)C2C43)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CC3CCCCC4CCC(C)C2C43)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 2.784

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Chemical structure download