Summary

IMPPAT Phytochemical identifier: IMPHY009769

Phytochemical name: 2H-Pyran-2-one, 4-methoxy-6-(2-phenylethyl)-

Synonymous chemical names:
dihydro-5,6-dehydrokawain

External chemical identifiers:
CID:160673, ChEMBL:CHEMBL1946699, ChEBI:157717, SureChEMBL:SCHEMBL19679894

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Chemical structure information

SMILES:
COc1cc(CCc2ccccc2)oc(=O)c1

InChI:
InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3

InChIKey:
OVXOWIKMOIVICB-UHFFFAOYSA-N

DeepSMILES:
COcccCCcccccc6))))))))oc=O)c6

Functional groups:
c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc(CCc2ccccc2)o1

Scaffold Graph/Node level:
OC1CCCC(CCC2CCCCC2)O1

Scaffold Graph level:
CC1CCCC(CCC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Kavalactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Styrylpyrones

NP Classifier Class: Kavalactones and derivatives

NP-Likeness score: 0.618

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Chemical structure download