irigenol   Click here for help

GtoPdb Ligand ID: 11564

Synonyms: compound 4 [PMID: 28621943]
Comment: This compound is reported as an inhibitor of RGS17 [1]. It is a plant-derived hexahydroxy flavonoid.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 0
Hydrogen bond donors 6
Rotatable bonds 1
Topological polar surface area 151.59
Molecular weight 318.04
XLogP 3.56
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Oc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)O
Isomeric SMILES Oc1cc(cc(c1O)O)c1coc2c(c1=O)c(O)c(c(c2)O)O
InChI InChI=1S/C15H10O8/c16-7-1-5(2-8(17)13(7)20)6-4-23-10-3-9(18)14(21)15(22)11(10)12(6)19/h1-4,16-18,20-22H
InChI Key DFURNQJNFBMYHM-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
5,6,7-trihydroxy-3-(3,4,5-trihydroxyphenyl)chromen-4-one
Synonyms Click here for help
compound 4 [PMID: 28621943]
Database Links Click here for help
BindingDB Ligand 50456401
ChEMBL Ligand CHEMBL1438439
GtoPdb PubChem SID 441604936
PubChem CID 5781144
Search Google for chemical match using the InChIKey DFURNQJNFBMYHM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone DFURNQJNFBMYHM
UniChem Compound Search for chemical match using the InChIKey DFURNQJNFBMYHM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey DFURNQJNFBMYHM-UHFFFAOYSA-N