Summary

IMPPAT Phytochemical identifier: IMPHY003281

Phytochemical name: Gossypol

Synonymous chemical names:
(+)-gossypol, gossoypol, gossypol, gossypol,(-)-

External chemical identifiers:
CID:3503, ChEMBL:CHEMBL51483, ZINC:ZINC000003775575, FDASRS:XNA7DR63CQ, SureChEMBL:SCHEMBL3939, MolPort-003-665-510

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Chemical structure information

SMILES:
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C

InChI:
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3

InChIKey:
QBKSWRVVCFFDOT-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cO)ccc6cO)ccc6)C))ccC)cccc6O))cC=O))ccc6CC)C)))O))O))))))))))))CC)C

Functional groups:
cC=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1

Scaffold Graph/Node level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 0.771

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Chemical structure download