Structure Database (LMSD)
Common Name
Isosativan
Systematic Name
2'-Hydroxy-7,4'-dimethoxyisoflavan
Synonyms
3D model of Isosativan
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)
FWAWTPASGRNXTO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3
SMILES (Click to copy)
C1(OC)C=CC2CC(C3C=CC(OC)=CC=3O)COC=2C=1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
3
Aromatic Rings
2
Rotatable Bonds
3
Van der Waals Molecular Volume
263.10
Topological Polar Surface Area
49.99
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
4
logP
3.41
Molar Refractivity
80.08
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Updated at
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