Identification
| Names | (-)-Epigallocatechin 3-O-gallate |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Catechins |
| Synonyms | Not Available |
| Chemical Formula | C22H18O11 |
| Aglycones | (-)-Epigallocatechin and Gallic acid |
| PubChem ID | 65064 |
| CAS ID | 989-51-5 |
| ChEBI ID | 4806 |
| SMILES | OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1 |
(-)-Epigallocatechin 3-O-gallate
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 458.38 | 8 | 11 | 197.36 | 2.25 | 33 | 4 | 367.57 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.097 | 201.684 | 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 | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.