Summary

IMPPAT Phytochemical identifier: IMPHY007515

Phytochemical name: 1-(2-Hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one

Synonymous chemical names:
lapathone

External chemical identifiers:
CID:270058, ChEMBL:CHEMBL492166, ZINC:ZINC000001703458, SureChEMBL:SCHEMBL1937964

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1)OC)C(=O)CCc1ccccc1

InChI:
InChI=1S/C17H18O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-7,10-11,19H,8-9H2,1-2H3

InChIKey:
JAJFQMZJIQDRSX-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)OC)))C=O)CCcccccc6

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.612

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Chemical structure download