Structure Database (LMSD)
Common Name
Prunetin
Systematic Name
5,4'-Dihydroxy-7-methoxyisoflavone
Synonyms
- Prunusetin
3D model of Prunetin
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)
KQMVAGISDHMXJJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3=CC=C(O)C=C3)C(=O)C=2C(O)=C1
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
METABOLOMICS ID
PubChem CID
Cayman ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
3
Aromatic Rings
3
Rotatable Bonds
2
Van der Waals Molecular Volume
238.41
Topological Polar Surface Area
79.90
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
3.78
Molar Refractivity
77.91
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