fisetin   

GtoPdb Ligand ID: 5182

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 111.13
Molecular weight 286.05
XLogP 3.85
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
Isomeric SMILES Oc1ccc2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
InChI Key XHEFDIBZLJXQHF-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one
Database Links
BitterDB Ligand 882
CAS Registry No. 528-48-3
ChEBI CHEBI:42567
ChEMBL Ligand CHEMBL31574
GtoPdb PubChem SID 178101872
PubChem CID 5281614
RCSB PDB Ligand FSE
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Fisetin
Cat. No. 5016