Identification
| Names | Sanguiin H-6 |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Ellagitannins |
| Synonyms | Not Available |
| Chemical Formula | C82H54O52 |
| Aglycones | Ellagic acid and Gallic acid |
| PubChem ID | 16131123 |
| CAS ID | 82978-00-5 |
| ChEBI ID | - |
| SMILES | OCC1OC(OC(=O)C2=CC(O)=C3OC4=C(OC3=C2)C(O)=C2C(=C4)C(=O)OC=COC(OC(=O)C3=CC(O)=C(O)C(OC4=C(O)C(O)=C(O)C(=C4C(O)=O)C4=C(O)C(O)=C(O)C=C4C(O)=O)=C3)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC3COC(=O)C3=CC(O)=C(O)C(O)=C23)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC1C2O |
Sanguiin H-6
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 1871.28 | 29 | 52 | 885.18 | 4.76 | 134 | 12 | 1407.31 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 5.847 | 892.748 | 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 | No Hit | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.