Summary

IMPPAT Phytochemical identifier: IMPHY008988

Phytochemical name: 6-Methoxygossypol

Synonymous chemical names:
gossypol,6-methoxy

External chemical identifiers:
CID:3085061, ZINC:ZINC000085529975, SureChEMBL:SCHEMBL22700385

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Chemical structure information

SMILES:
O=Cc1c(O)c(OC)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/C31H32O8/c1-12(2)20-16-8-14(5)22(28(36)24(16)18(10-32)26(34)30(20)38)23-15(6)9-17-21(13(3)4)31(39-7)27(35)19(11-33)25(17)29(23)37/h8-13,34-38H,1-7H3

InChIKey:
QSEHQWFPCMNMPH-UHFFFAOYSA-N

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

Functional groups:
cC=O, cO, cOC

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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: 0.986

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Chemical structure download