Identification
| Names | Punicalagin |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Ellagitannins |
| Synonyms | 2,3-(S)-Hexahydroxydiphenoyl-4,6-(S,S)-gallagyl-D-glucose |
| Chemical Formula | C48H28O30 |
| Aglycones | Ellagic acid and Gallagic acid |
| PubChem ID | 16129869 |
| CAS ID | 65995-63-3 |
| ChEBI ID | - |
| SMILES | OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C4OC(=O)C5=C6C(OC(=O)C3=C46)=C(O)C(O)=C5C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 |
Punicalagin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 1084.72 | 17 | 30 | 518.75 | 2.04 | 78 | 0 | 800.91 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.405 | 520.179 | 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 | Carcinogen | Toxic | Non - Mutagen | None | Toxic |
| VEGA | No Hit | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.