Identification

Names Isorhamnetin 3-O-glucoside
Class Flavonoids
Sub-Class Flavonols
Family Methoxyflavonols
Synonyms Not Available
Chemical Formula C22H22O12
Aglycones Isorhamnetin
PubChem ID 5318645
CAS ID -
ChEBI ID -
SMILES COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1

 


Isorhamnetin 3-O-glucoside

Physicochemical Properties

Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Topological Polar Surface Area miLogP Heavy Atom Count Rotatable Count Molecular Volume
478.41 7 12 199.51 -0.06 34 5 389.73

ADME Predicted Parameters*

Alogp98 Polar Surface Area Absorption Plasma Protein Binding Blood Brain Barrier CYP2D6
-0.074 198.729 Very Low Non - Binder Undefined Non - Inhibitor

Toxicity Predicted Parameters*

Software Carcinogenicity Developmental Toxicity Mutagenicity (Ames) Skin Sensitisation Hepatotoxicity
Derek Nexus No Hit No Hit No Hit Plausible No Hit
TOPKAT Non - Carcinogen Toxic Non - Mutagen None Toxic
VEGA Non - Carcinogen Toxicant Non - Mutagen Non - Sensitizer Toxic


* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.