Summary

IMPPAT Phytochemical identifier: IMPHY009260

Phytochemical name: 2-Propen-1-one, 1-(2,6-dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-, (E)-; (2E)-1-(2,6-Dihydroxy-3,4-dimethoxyphenyl)-3-phenyl-2-propen-1-one

Synonymous chemical names:
2',6'-dihydroxy-4',5'-dimethoxychalcone

External chemical identifiers:
CID:179543

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1OC)O)C(=O)C=Cc1ccccc1

InChI:
InChI=1S/C17H16O5/c1-21-14-10-13(19)15(16(20)17(14)22-2)12(18)9-8-11-6-4-3-5-7-11/h3-10,19-20H,1-2H3

InChIKey:
KVDNSLPRNTZIKF-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6OC)))O))C=O)C=Ccccccc6

Functional groups:
cC=CC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)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: 0.953

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Chemical structure download