osthole   Click here for help

GtoPdb Ligand ID: 10302

Synonyms: 7-Methoxy-8-isopentenylcoumarin | osthol
PDB Ligand Immunopharmacology Ligand
Comment: Osthole is a bioactive natural botanical compound with anti-fungal and antipruritic activities. It is a reported TRPV3 channel blocker [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 39.44
Molecular weight 244.11
XLogP 4.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc2c(c1CC=C(C)C)oc(=O)cc2
Isomeric SMILES COc1ccc2c(c1CC=C(C)C)oc(=O)cc2
InChI InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3
InChI Key MBRLOUHOWLUMFF-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
Synonyms Click here for help
7-Methoxy-8-isopentenylcoumarin | osthol
Database Links Click here for help
BindingDB Ligand 50240512
ChEMBL Ligand CHEMBL52229
GtoPdb PubChem SID 381744983
PubChem CID 10228
RCSB PDB Ligand A0O
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