Structure Database (LMSD)
Common Name
Isoscutellarein
Systematic Name
4',5,7,8-Tetrahydroxyflavone
Synonyms
- 8-Hydroxyapigenin
3D model of Isoscutellarein
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)
NXHQVROAKYDSNW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
21
Rings
3
Aromatic Rings
3
Rotatable Bonds
1
Van der Waals Molecular Volume
229.90
Topological Polar Surface Area
111.13
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
3.18
Molar Refractivity
74.69
Admin
Created at
-
Updated at
-