Summary

IMPPAT Phytochemical identifier: IMPHY013013

Phytochemical name: 2',4'-Dihydroxy-6'-methoxy-3',5'-dimethylchalcone

Synonymous chemical names:
2',4'-dihydroxy-6'-methoxy-3',5'-dimethylchalcone

External chemical identifiers:
CID:10424762, ChEMBL:CHEMBL463095, ChEBI:70658, ZINC:ZINC000014779988, SureChEMBL:SCHEMBL662265

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Chemical structure information

SMILES:
COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1C)O)C

InChI:
InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+

InChIKey:
TZEQDSMFACWASC-MDZDMXLPSA-N

DeepSMILES:
COccC=O)/C=C/cccccc6)))))))))cO)ccc6C))O))C

Functional groups:
c/C=C/C(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: 1.092

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Chemical structure download