coumestrol   Click here for help

GtoPdb Ligand ID: 12437

PDB Ligand
Compound class: Natural product
Comment: Coumestrol is a natural compound that is found in the plants Campylotropis hirtella and Melilotus messanensis.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 75.99
Molecular weight 268.22
XLogP 1.33
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=CC(=CC=C43)O
Isomeric SMILES C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
InChI InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
InChI Key ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
Database Links Click here for help
Specialist databases
GPCRdb Ligand coumestrol
Other databases
BindingDB Ligand 23451
ChEMBL Ligand CHEMBL30707
GtoPdb PubChem SID 479821227
LIPID MAPS LMPK12090018
PubChem CID 5281707
RCSB PDB Ligand CUE
Search Google for chemical match using the InChIKey ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone ZZIALNLLNHEQPJ
UniChem Compound Search for chemical match using the InChIKey ZZIALNLLNHEQPJ-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZZIALNLLNHEQPJ-UHFFFAOYSA-N