Summary

IMPPAT Phytochemical identifier: IMPHY004537

Phytochemical name: Gingerenone A

Synonymous chemical names:
1,7-bis(4-hydroxy-3-methoxyphenyl) hepy-4-en-3-one (gingerone a), dehydroxytetrahydrocurcumin (gingerenone a), gingerenone a

External chemical identifiers:
CID:5281775, ChEMBL:CHEMBL1086746, ChEBI:5352, ZINC:ZINC000001531844, SureChEMBL:SCHEMBL4740686

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Chemical structure information

SMILES:
COc1cc(CC/C=C/C(=O)CCc2ccc(c(c2)OC)O)ccc1O

InChI:
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+

InChIKey:
FWDXZNKYDTXGOT-GQCTYLIASA-N

DeepSMILES:
COcccCC/C=C/C=O)CCcccccc6)OC)))O))))))))))))ccc6O

Functional groups:
C/C=C/C(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CCCc1ccccc1)CCc1ccccc1

Scaffold Graph/Node level:
OC(CCCCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 1.138

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Chemical structure download