Summary

IMPPAT Phytochemical identifier: IMPHY005607

Phytochemical name: Baicalein

Synonymous chemical names:
baicalein, baicalen, biacalein

External chemical identifiers:
CID:5281605, ChEMBL:CHEMBL8260, ChEBI:2979, ZINC:ZINC000003871633, FDASRS:49QAH60606, SureChEMBL:SCHEMBL139617, MolPort-001-741-408

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Chemical structure information

SMILES:
Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1

InChI:
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H

InChIKey:
FXNFHKRTJBSTCS-UHFFFAOYSA-N

DeepSMILES:
Occcoccc=O)c6cc%10O))O)))))cccccc6

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.265

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Chemical structure download