| Phytochemical Name : Icacine |
| PCNDIDI0004 |
| Pubchem CID : 441739 |
| Molecular formula: C22H31NO6 |
| Canonical SMILES : CC12CCC3C45CCC(C6(C4C(C7C3(C1OCC2N(C)C)O7)OC6=O)C)(OC5)O |
Synonymes : Icacine|64999-57-1|(1R,2S,5S,6R,9R,10S,12S,13S,16R,17S,22R)-6-(dimethylamino)-17-hydroxy-5,16-dimethyl-8,11,14,18-tetraoxaheptacyclo[15.2.2.11,13.02,10.05,9.010,12.016,22]docosan-15-one|AC1L9BKG|C08690|CHEBI:5859|DTXSID50331619|15-Oxaandrostane-4-carboxylic acid, 17-(dimethylamino)-3,19:7,8-diepoxy-3,6-dihydroxy-4-methyl-, .gamma.-lactone, (3.beta.,4.beta.,5.alpha.,6.beta.,7.beta.,9.beta.,13.alpha.,17.beta.)-|Q27106914 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.860 |
| Log Po/w (XLOGP3) : 0.610 |
| Log Po/w (WLOGP) : 0.930 |
| Log Po/w (MLOGP) : 1.420 |
| Log Po/w (SILICOS-IT) : 1.680 |
| Consensus Log Po/w : 1.500 |