Summary

IMPPAT Phytochemical identifier: IMPHY008309

Phytochemical name: Hemigossypol

Synonymous chemical names:
hemigossypol

External chemical identifiers:
CID:115300, ChEMBL:CHEMBL2271696, ChEBI:5654, FDASRS:A7A75KAZ73

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Chemical structure information

SMILES:
O=Cc1c(O)c(O)c(c2c1c(O)cc(c2)C)C(C)C

InChI:
InChI=1S/C15H16O4/c1-7(2)12-9-4-8(3)5-11(17)13(9)10(6-16)14(18)15(12)19/h4-7,17-19H,1-3H3

InChIKey:
WWHRTLINNBKCGL-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cO)ccc6cO)ccc6)C))))))CC)C

Functional groups:
cC=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ccccc2c1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: 1.335

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Chemical structure download