| Phytochemical Name : Ellagitannin |
| PCNDIDE0016 |
| Pubchem CID : 10033935 |
| Molecular formula: C44H32O27 |
| Canonical SMILES : CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)OC5C(C(O6)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O)O)O)O)O)O)O |
Synonymes : Ellagitannin|Galloyl 3-O,6-O-[(4,4',5,5',6,6'-hexahydroxy-1,1'-biphenyl)-2,2'-diylbiscarbonyl]-2-O,4-O-[[[(4aS)-3,4,4a,9balpha-tetrahydro-3-oxo-4-(2-oxopropyl)-4beta,4aalpha,6,7-tetrahydroxydibenzofuran]-1,9-diyl]dicarbonyl]beta-D-glucopyranoside |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : -0.030 |
| Log Po/w (XLOGP3) : 0.210 |
| Log Po/w (WLOGP) : -0.070 |
| Log Po/w (MLOGP) : -3.420 |
| Log Po/w (SILICOS-IT) : -1.600 |
| Consensus Log Po/w : -0.980 |