Structure Database (LMSD)
Common Name
Isothymonin
Systematic Name
5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone
Synonyms
3D model of Isothymonin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
String Representations
InChiKey (Click to copy)
CSDGLNFYKPCMSZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
SMILES (Click to copy)
C12C(=O)C=C(C3C=CC(O)=C(OC)C=3)OC=1C(O)=C(OC)C(OC)=C2O
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Viridiplantae
(#33090)
Flavonoid imported from http://metabolomics.jp/
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
3
Aromatic Rings
3
Rotatable Bonds
4
Van der Waals Molecular Volume
299.38
Topological Polar Surface Area
118.59
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
8
logP
3.50
Molar Refractivity
92.68
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Created at
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Updated at
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