Summary

IMPPAT Phytochemical identifier: IMPHY014531

Phytochemical name: Withaperuvin G

Synonymous chemical names:
withaperuvin g

External chemical identifiers:
CID:101131181, ChEBI:176189

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Chemical structure information

SMILES:
CC1=C(C)C(=O)O[C@H](C1)[C@]([C@]1(O)CC[C@@]2([C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)C(=O)[C@@H]1O[C@@H]1C3)O2)O)(O)C

InChI:
InChI=1S/C28H38O8/c1-13-10-18(35-22(30)14(13)2)25(5,31)28(33)9-8-26(32)16-11-19-27(36-19)12-17-20(34-17)21(29)24(27,4)15(16)6-7-23(26,28)3/h15-20,31-33H,6-12H2,1-5H3/t15-,16+,17+,18+,19+,20+,23-,24-,25+,26+,27+,28-/m0/s1

InChIKey:
FHBPSLRPQVOBMG-YOFRDKSCSA-N

DeepSMILES:
CC=CC)C=O)O[C@H]C6)[C@][C@]O)CC[C@@][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)[C@@H]O[C@@H]3C7))))))O3)))))))))O)))))O)C

Functional groups:
CC1=C(C)C(=O)OCC1, CO, C[C@H]1O[C@@]1(C)C, C[C@H]1O[C@H]1C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CCC3C2CCC2C3CC3OC34CC3OC3C(=O)C24)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CC3OC34CC3OC3C(O)C24)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CC3CC34CC3CC3C(C)C24)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: 3.166

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Chemical structure download