Identification
| Names | Malvidin 3-O-(6''-acetyl-glucoside) |
|---|---|
| Class | Flavonoids |
| Sub-Class | Anthocyanins |
| Family | Anthocyanins |
| Synonyms | Not Available |
| Chemical Formula | C25H27O13 |
| Aglycones | Not Available |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2 |
Malvidin 3-O-(6''-acetyl-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 |
|---|---|---|---|---|---|---|---|
| 535.48 | 6 | 13 | 195.78 | -1.76 | 38 | 8 | 446.52 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.606 | 199.398 | 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 | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.