Identification
| Names | Pelargonidin 3-O-sambubioside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Anthocyanins |
| Family | Anthocyanins |
| Synonyms | Not Available |
| Chemical Formula | C26H29O14 |
| Aglycones | Pelargonidin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@@]1(O)CO[C@@]([H])(O[C@@]2([H])[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC=C(O)C=C3)O[C@]([H])(CO)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O |
Pelargonidin 3-O-sambubioside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 565.5 | 9 | 14 | 230.16 | -3.58 | 40 | 6 | 466.19 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 0.023 | 235.614 | 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.