Identification
| Names | (-)-Epicatechin-(2a-7)(4a-8)-epicatechin 3-O-galactoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Proanthocyanidin dimers |
| Synonyms | Not Available |
| Chemical Formula | C36H34O15 |
| Aglycones | Not Available |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@]3([H])C4=C(O[C@]2(OC2=C3C3=C(CC[C@]([H])(O3)C3=CC(O)=C(O)C=C3)C=C2)C2=CC(O)=C(O)C=C2)C=C(O)C=C4O)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O |
(-)-Epicatechin-(2a-7)(4a-8)-epicatechin 3-O-galactoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 706.65 | 10 | 15 | 248.45 | 2.11 | 51 | 5 | 581.53 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.22 | 252.805 | 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 | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.