Summary

IMPPAT Phytochemical identifier: IMPHY013690

Phytochemical name: Withaperuvin F

Synonymous chemical names:
withaperuvin f

External chemical identifiers:
CID:131751560, ChEBI:176194

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Chemical structure information

SMILES:
CC1=C(C)C(=O)OC(C1)C(C1(O)CC=C2C1(C)CCC1C2CC2C3(C1(C)C(=O)CC(O2)C3O)O)(O)C

InChI:
InChI=1S/C28H38O8/c1-13-10-20(36-23(31)14(13)2)26(5,32)27(33)9-7-16-15-11-21-28(34)22(30)18(35-21)12-19(29)25(28,4)17(15)6-8-24(16,27)3/h7,15,17-18,20-22,30,32-34H,6,8-12H2,1-5H3

InChIKey:
YZKXYOSYQKJNOD-UHFFFAOYSA-N

DeepSMILES:
CC=CC)C=O)OCC6)CCO)CC=CC5C)CCCC6CCCC6C)C=O)CCO7)C6O))))))O)))))))))))))O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(CC2CC=C3C2CCC2C3CC3OC4CC(=O)C2C3C4)O1

Scaffold Graph/Node level:
OC1CCCC(CC2CCC3C2CCC2C3CC3OC4CC(O)C2C3C4)O1

Scaffold Graph level:
CC1CCCC(CC2CCC3C2CCC2C3CC3CC4CC(C)C2C3C4)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: 3.341

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Chemical structure download