methoxsalen   Click here for help

GtoPdb Ligand ID: 12457

Synonyms: 8-Methoxypsoralen | 8-MOP | xanthotoxin | zanthotoxin
Approved drug PDB Ligand
methoxsalen is an approved drug (FDA (1954))
Comment: Methoxsalen (xanthotoxin) is a naturally occurring furocoumarin compound that is present in several species of plants, including Psoralea corylifolia (babchi) which is a traditional medicinal plant and Ammi majus (bishop's flower).
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 4
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 44.76
Molecular weight 216.19
XLogP 1.34
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES COC1=C2C(=CC3=C1OC(=O)C=C3)C=CO2
Isomeric SMILES COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2
InChI InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3
Selectivity at GPCRs
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
TAS2R20 Hs Agonist Agonist 4.9 pEC50 - 1
pEC50 4.9 (EC50 1.2x10-5 M) [1]