Summary

IMPPAT Phytochemical identifier: IMPHY014179

Phytochemical name: (1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadiene-3-one

Synonymous chemical names:
1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydoxyphenyl)-penta-(1e,4e)-1,4-dien-3-one

External chemical identifiers:
CID:10469828, ChEMBL:CHEMBL2398585, ZINC:ZINC000038923326, SureChEMBL:SCHEMBL17019805

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)/C=C/c2ccc(cc2)O)ccc1O

InChI:
InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+

InChIKey:
QVRYUUYYIWAQHV-LUZURFALSA-N

DeepSMILES:
COccc/C=C/C=O)/C=C/cccccc6))O))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)CCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 0.774

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Chemical structure download