liquiritigenin   Click here for help

GtoPdb Ligand ID: 8899

Immunopharmacology Ligand
Comment: Liquiritigenin is a selective estrogen receptor β agonist isolated from the root of Glycyrrhizae uralensis Fisch (a type of Chinese liquorice) [1]. We show the structure without specified stereochemistry.
The compound exhibits anti-inflammatory actions [1].
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 1
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 66.76
Molecular weight 256.07
XLogP 2.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2)O
Isomeric SMILES Oc1ccc(cc1)C1CC(=O)c2c(O1)cc(cc2)O
InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
InChI Key FURUXTVZLHCCNA-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
Database Links Click here for help
BindingDB Ligand 50228333
CAS Registry No. 69097-97-8
ChEBI CHEBI:74906
ChEMBL Ligand CHEMBL271939
GtoPdb PubChem SID 310264680
PubChem CID 1889
Search Google for chemical match using the InChIKey FURUXTVZLHCCNA-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FURUXTVZLHCCNA
Search UniChem for chemical match using the InChIKey FURUXTVZLHCCNA-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FURUXTVZLHCCNA