Summary

IMPPAT Phytochemical identifier: IMPHY007097

Phytochemical name: (1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one

Synonymous chemical names:
1,5-bis-(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one

External chemical identifiers:
CID:6474893, ChEMBL:CHEMBL128729, ZINC:ZINC000006483730, SureChEMBL:SCHEMBL1493282

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI:
InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+

InChIKey:
ISIMGBQRFXXNON-FCXRPNKRSA-N

DeepSMILES:
COccc/C=C/C=O)/C=C/cccccc6)OC)))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: 0.554

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Chemical structure download