Identification

Names Malvidin 3-O-(6''-caffeoyl-glucoside)
Class Flavonoids
Sub-Class Anthocyanins
Family Anthocyanins
Synonyms Not Available
Chemical Formula C32H31O15
Aglycones Caffeic acid
PubChem ID -
CAS ID -
ChEBI ID -
SMILES [H][C@]1(COC(=O)C=CC2=CC(O)=C(O)C=C2)OC(OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

 


Malvidin 3-O-(6''-caffeoyl-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
655.59 8 15 236.24 -0.59 47 10 544.82

ADME Predicted Parameters*

Alogp98 Polar Surface Area Absorption Plasma Protein Binding Blood Brain Barrier CYP2D6
3.254 241.029 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 No Hit Toxic
VEGA Non - Carcinogen Toxicant Non - Mutagen Non - Sensitizer Unknown


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