baicalein   Click here for help

GtoPdb Ligand ID: 5144

Synonyms: 5,6,7-trihydroxyflavone
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 3
Rotatable bonds 1
Topological polar surface area 90.9
Molecular weight 270.05
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cc2oc(cc(=O)c2c(c1O)O)c1ccccc1
Isomeric 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
InChI Key FXNFHKRTJBSTCS-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
Synonyms Click here for help
5,6,7-trihydroxyflavone
Database Links Click here for help
CAS Registry No. 491-67-8
ChEBI CHEBI:2979
ChEMBL Ligand CHEMBL8260
GtoPdb PubChem SID 178101836
PubChem CID 5281605
RCSB PDB Ligand 3WL
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Tocris
Baicalein
Cat. No. 1761