Summary

IMPPAT Phytochemical identifier: IMPHY006247

Phytochemical name: Echinatin

Synonymous chemical names:
4,4'-dihydroxy-2'-methoxy-chalcone, 4,4’-dihydroxy-2’-methoxychalcone, echinatin

External chemical identifiers:
CID:6442675, ChEMBL:CHEMBL141530, ZINC:ZINC000004252572, FDASRS:3816S4UA9R, SureChEMBL:SCHEMBL618086, MolPort-005-945-512

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Chemical structure information

SMILES:
COc1cc(O)ccc1/C=C/C(=O)c1ccc(cc1)O

InChI:
InChI=1S/C16H14O4/c1-20-16-10-14(18)8-4-12(16)5-9-15(19)11-2-6-13(17)7-3-11/h2-10,17-18H,1H3/b9-5+

InChIKey:
QJKMIJNRNRLQSS-WEVVVXLNSA-N

DeepSMILES:
COcccO)ccc6/C=C/C=O)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: 0.408

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Chemical structure download