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.