| Phytochemical Name : chanoclavine-I(1+) |
| PCNDIDC0099 |
| Pubchem CID : 71296212 |
| Molecular formula: C16H21N2O+ |
| Canonical SMILES : CC(=CC1C(CC2=CNC3=CC=CC1=C23)[NH2+]C)CO |
Synonymes : chanoclavine-I(1+)|chanoclavin|CHEBI:72949|Q27140205|(4R,5R)-5-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-aminium|(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-6-aminium |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.360 |
| Log Po/w (XLOGP3) : 2.190 |
| Log Po/w (WLOGP) : 1.310 |
| Log Po/w (MLOGP) : -1.770 |
| Log Po/w (SILICOS-IT) : 3.130 |
| Consensus Log Po/w : 1.440 |