quercetin   Click here for help

GtoPdb Ligand ID: 5346

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 5
Rotatable bonds 1
Topological polar surface area 131.36
Molecular weight 302.04
XLogP 3.45
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
Isomeric SMILES Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O
InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChI Key REFJWTPEDVJJIY-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Database Links Click here for help
BitterDB Ligand 444
CAS Registry No. 117-39-5
ChEBI CHEBI:16243
ChEMBL Ligand CHEMBL50
DrugBank Ligand DB04216
DrugCentral Ligand 3514
GtoPdb PubChem SID 178102008
PubChem CID 5280343
RCSB PDB Ligand QUE
Search Google for chemical match using the InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone REFJWTPEDVJJIY
Search UniChem for chemical match using the InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone REFJWTPEDVJJIY
Wikipedia Quercetin

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Tocris
Quercetin
Cat. No. 1125