Identification
| Names | Procyanidin trimer C2 |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavanols |
| Family | Proanthocyanidin trimers |
| Synonyms | C-(4,8)-C-(4,8)-C |
| Chemical Formula | C45H38O18 |
| Aglycones | Procyanidin trimer C2 |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@]1(O)CC2=C(O[C@]1([H])C1=CC=C(O)C(O)=C1)C(=C(O)C=C2O)[C@]1([H])C2=C(O[C@]([H])(C3=CC=C(O)C(O)=C3)[C@@]1([H])O)C(=C(O)C=C2O)[C@]1([H])C2=C(O[C@]([H])(C3=CC=C(O)C(O)=C3)[C@@]1([H])O)C=C(O)C=C2O |
Procyanidin trimer C2
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 866.78 | 15 | 18 | 331.12 | 3.79 | 63 | 5 | 707.21 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 5.108 | 339.022 | 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.