| Phytochemical Name : Somniferine |
| PCNDIDS0128 |
| Pubchem CID : 14106343 |
| Molecular formula: C36H36N2O7 |
| Canonical SMILES : CN1CCC23C4C(=O)C(=CC2(C1CC5=C3C(=C(C=C5)O)O4)O)C6CC78C9C(=CC=C7C(N6C)CC1=C8C(=C(C=C1)OC)O9)OC |
Synonymes : Somniferine|117611-63-9|(4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-2-yl]-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one|CHEBI:191570|(4R,4aS,7aR,12bS)-6-[(2S,4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-2-yl]-4a,9-dihydroxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzouro[3,2-e]isoquinolin-7-one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.120 |
| Log Po/w (XLOGP3) : 2.610 |
| Log Po/w (WLOGP) : 1.940 |
| Log Po/w (MLOGP) : 1.670 |
| Log Po/w (SILICOS-IT) : 3.350 |
| Consensus Log Po/w : 2.740 |