Summary

IMPPAT Phytochemical identifier: IMPHY005010

Phytochemical name: 1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl)-(4E)-4-hepten-3-one

Synonymous chemical names:
1-(4-hydroxy-3-methoxyphenyl-7-(4-hydroxyphenyl) hept-4-en-3-one (gingerone c), gingerenone c

External chemical identifiers:
CID:5317593, ChEMBL:CHEMBL1270357, ChEBI:70703

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Chemical structure information

SMILES:
COc1cc(CCC(=O)/C=C/CCc2ccc(cc2)O)ccc1O

InChI:
InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)8-12-17(21)5-3-2-4-15-6-10-18(22)11-7-15/h3,5-7,9-11,13-14,22-23H,2,4,8,12H2,1H3/b5-3+

InChIKey:
JYHZFCAVESZNKO-HWKANZROSA-N

DeepSMILES:
COcccCCC=O)/C=C/CCcccccc6))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: 1.369

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Chemical structure download