| Phytochemical Name : Punicalagin |
| PCNDIDP0217 |
| Pubchem CID : 16129869 |
| Molecular formula: C48H28O30 |
| Canonical SMILES : C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O |
Synonymes : Punicalagin|65995-63-3|NSC636592|C48H28O30|C48-H28-O30|SCHEMBL12740961|AKOS015912889|NSC-636592|B2703-464764|(1R,35R,38R,55S)-6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 0.720 |
| Log Po/w (XLOGP3) : 1.750 |
| Log Po/w (WLOGP) : 1.960 |
| Log Po/w (MLOGP) : -3.290 |
| Log Po/w (SILICOS-IT) : -1.100 |
| Consensus Log Po/w : 0.010 |