Identification
| Names | Lambertianin C |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxybenzoic acids |
| Family | Ellagitannins |
| Synonyms | Not Available |
| Chemical Formula | C123H80O78 |
| Aglycones | Ellagic acid and Gallic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | [H][C@@]12COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]1([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]1([H])[C@]([H])(OC(=O)C1=CC(O)=C(O)C(OC3=C4C(=C(O)C(O)=C3O)C3=C(O)C(O)=C(O)C=C3C(=O)OC[C@@]3([H])O[C@@]([H])(OC(=O)C5=CC(O)=C(O)C(OC6=C7C(=C(O)C(O)=C6O)C6=C(O)C(O)=C(O)C=C6C(=O)OC[C@@]6([H])O[C@@]([H])(OC(=O)C8=CC(O)=C(O)C(O)=C8)[C@]8([H])OC(=O)C9=CC(O)=C(O)C(O)=C9C9=C(O)C(O)=C(O)C=C9C(=O)O[C@@]8([H])[C@]6([H])OC7=O)=C5)[C@]5([H])OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)O[C@@]5([H])[C@]3([H])OC4=O)=C1)O2 |
Lambertianin C
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 2749.89 | 43 | 76 | 1276.41 | 7.59 | 197 | 13 | 2060.25 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 10.295 | 1333.18 | 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.