Structure Database (LMSD)
Common Name
Coumestrol
Systematic Name
3,9-Dihydroxycoumestan
Synonyms
- Cumestrol
3D model of Coumestrol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
String Representations
InChiKey (Click to copy)
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1(O)=CC2OC(=O)C3C4C=CC(O)=CC=4OC=3C=2C=C1
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
20
Rings
4
Aromatic Rings
4
Rotatable Bonds
0
Van der Waals Molecular Volume
197.85
Topological Polar Surface Area
83.81
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
4.00
Molar Refractivity
73.20
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