Identification
| Names | (+)-Catechin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Catechins |
| Synonyms | 3,5,7,3',4'-Pentahydroxyflavane |
| Chemical Formula | C15H14O6 |
| Aglycones | (+)-Catechin |
| PubChem ID | 9064 |
| CAS ID | 154-23-4 |
| ChEBI ID | 15600 |
| SMILES | O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 |
(+)-Catechin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 290.27 | 5 | 6 | 110.37 | 1.37 | 21 | 1 | 244.14 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.021 | 113.007 | Good | 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 | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.