Summary

IMPPAT Phytochemical identifier: IMPHY008312

Phytochemical name: Hemigossypolone

Synonymous chemical names:
hemigossypolone

External chemical identifiers:
CID:182249, ChEMBL:CHEMBL1988313, ChEBI:174602

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Chemical structure information

SMILES:
O=Cc1c2C(=O)C=C(C(=O)c2c(c(c1O)O)C(C)C)C

InChI:
InChI=1S/C15H14O5/c1-6(2)10-12-11(8(5-16)14(19)15(10)20)9(17)4-7(3)13(12)18/h4-6,19-20H,1-3H3

InChIKey:
CERPPXZGSNEVMI-UHFFFAOYSA-N

DeepSMILES:
O=CccC=O)C=CC=O)c6ccc%10O))O))CC)C)))))C

Functional groups:
CC1=CC(=O)ccC1=O, cC=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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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: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 1.718

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Chemical structure download