Identification
| Names | Theaflavin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Theaflavins |
| Synonyms | Not Available |
| Chemical Formula | C29H24O12 |
| Aglycones | Theaflavin |
| PubChem ID | 114777 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@@]1(OC2=CC(O)=CC(O)=C2C[C@H]1O)C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1O |
Theaflavin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 564.5 | 9 | 12 | 217.59 | 1.66 | 41 | 2 | 459.2 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.482 | 222.5 | 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 | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.