Identification
| Names | Ellagic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Hydroxybenzoic acid dimers |
| Synonyms | Benzoaric acid ; Lagistase ; (Gallic acid dimer) |
| Chemical Formula | C14H6O8 |
| Aglycones | Ellagic acid |
| PubChem ID | 5281855 |
| CAS ID | 476-66-4 |
| ChEBI ID | 4775 |
| SMILES | OC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1O)C(=O)O2 |
Ellagic acid
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 302.19 | 4 | 8 | 141.33 | 0.94 | 22 | 0 | 221.78 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.584 | 135.723 | Moderate | 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 | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.