MRS1084   Click here for help

GtoPdb Ligand ID: 397

Synonyms: 4-(propyloxy)-7-trans-styrylvisnagin
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 5
Topological polar surface area 52.58
Molecular weight 346.12
XLogP 5.6
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCOc1c2c(=O)cc(oc2cc2c1cco2)C=Cc1ccccc1
Isomeric SMILES CCCOc1c2c(=O)cc(oc2cc2c1cco2)/C=C/c1ccccc1
InChI InChI=1S/C22H18O4/c1-2-11-25-22-17-10-12-24-19(17)14-20-21(22)18(23)13-16(26-20)9-8-15-6-4-3-5-7-15/h3-10,12-14H,2,11H2,1H3/b9-8+
InChI Key RCPBGBWHKGZPFO-CMDGGOBGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[(E)-2-phenylethenyl]-4-propoxypyrano[3,2-f][1]benzoxol-5-one
Synonyms Click here for help
4-(propyloxy)-7-trans-styrylvisnagin
Database Links Click here for help
Specialist databases
GPCRdb Ligand MRS1084
Other databases
BindingDB Ligand 50051343
CAS Registry No. 176220-98-7 (source: Scifinder)
ChEMBL Ligand CHEMBL76128
GtoPdb PubChem SID 135650639
PubChem CID 10593671
Search Google for chemical match using the InChIKey RCPBGBWHKGZPFO-CMDGGOBGSA-N
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UniChem Compound Search for chemical match using the InChIKey RCPBGBWHKGZPFO-CMDGGOBGSA-N
UniChem Connectivity Search for chemical match using the InChIKey RCPBGBWHKGZPFO-CMDGGOBGSA-N