Summary

IMPPAT Phytochemical identifier: IMPHY000713

Phytochemical name: 1,3-Bis(3,4-dihydroxyphenyl)prop-2-en-1-one

Synonymous chemical names:
3344-tetrahydroxychalcone

External chemical identifiers:
CID:10038861, ChEMBL:CHEMBL225618, ZINC:ZINC000013541162, SureChEMBL:SCHEMBL109015

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Chemical structure information

SMILES:
O=C(c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H12O5/c16-11(10-3-6-13(18)15(20)8-10)4-1-9-2-5-12(17)14(19)7-9/h1-8,17-20H/b4-1+

InChIKey:
DOWSJIIZLUFMFM-DAFODLJHSA-N

DeepSMILES:
O=Ccccccc6)O))O)))))/C=C/cccccc6)O))O

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

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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: 0.556

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Chemical structure download