Identification
| Names | (+)-Catechin 3-O-gallate |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Catechins |
| Synonyms | Not Available |
| Chemical Formula | C22H18O10 |
| Aglycones | (+)-Catechin and Gallic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1 |
(+)-Catechin 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 |
|---|---|---|---|---|---|---|---|
| 442.38 | 7 | 10 | 177.13 | 2.54 | 32 | 4 | 359.55 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.339 | 180.869 | Very Low | Non - Binder | Undefined | 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 | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.