Summary

IMPPAT Phytochemical identifier: IMPHY006564

Phytochemical name: 4-Hepten-3-one, 7-(4-hydroxyphenyl)-1-phenyl-, (E)-

Synonymous chemical names:
1-phenyl-7-(4''-hydroxyphenyl)-hept-4-en-3-one

External chemical identifiers:
CID:69757384

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Chemical structure information

SMILES:
O=C(CCc1ccccc1)C=CCCc1ccc(cc1)O

InChI:
InChI=1S/C19H20O2/c20-18(13-10-16-6-2-1-3-7-16)9-5-4-8-17-11-14-19(21)15-12-17/h1-3,5-7,9,11-12,14-15,21H,4,8,10,13H2

InChIKey:
VPCHZECKYCDVSA-UHFFFAOYSA-N

DeepSMILES:
O=CCCcccccc6))))))))C=CCCcccccc6))O

Functional groups:
CC=CC(C)=O, cO

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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: 1.156

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Chemical structure download