quercetin   Click here for help

GtoPdb Ligand ID: 5346

PDB Ligand
Compound class: Natural product
Comment: Quercetin is a plant flavonoid. It is used as an ingredient in dietary supplements, beverages, and foods, and has been investigated for potential anti-inflammatory and senolytic-like actions.
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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
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
LIPID MAPS LMPK12110004
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
UniChem Compound Search for chemical match using the InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey REFJWTPEDVJJIY-UHFFFAOYSA-N
Wikipedia Quercetin

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Tocris
Quercetin (links to external site)
Cat. No. 1125