Summary

IMPPAT Phytochemical identifier: IMPHY001283

Phytochemical name: 1,7-Diphenyl-6-heptene-3-one

Synonymous chemical names:
1,7-diphenylhept-4-en-3-one

External chemical identifiers:
CID:44593373, ChEMBL:CHEMBL470676, ZINC:ZINC000015121922, SureChEMBL:SCHEMBL11155173

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Chemical structure information

SMILES:
O=C(CCc1ccccc1)CC/C=C/c1ccccc1

InChI:
InChI=1S/C19H20O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-7,9-13H,8,14-16H2/b13-7+

InChIKey:
VNFWNGSEJXPCSW-NTUHNPAUSA-N

DeepSMILES:
O=CCCcccccc6))))))))CC/C=C/cccccc6

Functional groups:
CC(C)=O, c/C=C/C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCC=Cc1ccccc1)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: 0.793

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Chemical structure download