MRS1066   Click here for help

GtoPdb Ligand ID: 396

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 52.58
Molecular weight 332.1
XLogP 5.24
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1c2c(=O)cc(oc2cc2c1cco2)C=Cc1ccccc1
Isomeric SMILES CCOc1c2c(=O)cc(oc2cc2c1cco2)/C=C/c1ccccc1
InChI InChI=1S/C21H16O4/c1-2-23-21-16-10-11-24-18(16)13-19-20(21)17(22)12-15(25-19)9-8-14-6-4-3-5-7-14/h3-13H,2H2,1H3/b9-8+
InChI Key TZRUAYHMQMKKLT-CMDGGOBGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-ethoxy-7-[(E)-2-phenylethenyl]pyrano[3,2-f][1]benzoxol-5-one
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS1066
Other databases
BindingDB Ligand 50051338
ChEMBL Ligand CHEMBL76874
GtoPdb PubChem SID 135650637
PubChem CID 10806465
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UniChem Compound Search for chemical match using the InChIKey TZRUAYHMQMKKLT-CMDGGOBGSA-N
UniChem Connectivity Search for chemical match using the InChIKey TZRUAYHMQMKKLT-CMDGGOBGSA-N