Summary

IMPPAT Phytochemical identifier: IMPHY008179

Phytochemical name: 2',4-Dihydroxy-4',6'-dimethoxychalcone

Synonymous chemical names:
4,6-di-me ether-2,4,4,6-tetrahydroxychalcone

External chemical identifiers:
CID:6293081, ChEMBL:CHEMBL251958, ChEBI:157718, ZINC:ZINC000004100761, SureChEMBL:SCHEMBL144230, MolPort-003-803-647

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C17H16O5/c1-21-13-9-15(20)17(16(10-13)22-2)14(19)8-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3/b8-5+

InChIKey:
UXUFMIJZNYXWDX-VMPITWQZSA-N

DeepSMILES:
COcccO)ccc6)OC)))C=O)/C=C/cccccc6))O

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: 0.785

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Chemical structure download