| Phytochemical Name : Isobrucine N-oxide |
| PCNDIDI0047 |
| Pubchem CID : 124079392 |
| Molecular formula: C23H26N2O5 |
| Canonical SMILES : COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC(C(=CCO)C5)C6=CCC(=O)N2C46)[O-])OC |
Synonymes : Isobrucine N-oxide|CHEBI:132662|(3aS,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-5,6-dimethoxy-1-oxo-1,2,3,10,11b,12,13,13a-octahydro-9H-1,12-ethano-1lambda(5)-pyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.110 |
| Log Po/w (XLOGP3) : -0.090 |
| Log Po/w (WLOGP) : 1.260 |
| Log Po/w (MLOGP) : 0.130 |
| Log Po/w (SILICOS-IT) : -1.200 |
| Consensus Log Po/w : 0.440 |