| Phytochemical Name : Isositsirikine |
| PCNDIDI0125 |
| Pubchem CID : 6436828 |
| Molecular formula: C21H26N2O3 |
| Canonical SMILES : CC=C1CN2CCC3=C(C2CC1C(CO)C(=O)OC)NC4=CC=CC=C34 |
Synonymes : (16R)-E-Isositsirikine|Isositsirikine|16-epi-Isositsirikine|6519-27-3|16R,19E-isositsirikine|NSC 282700|NSC 338932|17,18-Secoyohimban-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16S,19E)-|Corynan-16-carboxylic acid, 19,20-didehydro-17-hydroxy-, methyl ester, (16R,19E)-|methyl (2R)-2-[(2R,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-3-hydroxypropanoate|(16R,19E)-isositsirikine|CHEMBL3940308|SCHEMBL23675913|CHEBI:70508|DTXSID401317258|HY-N0959|AKOS032948969|CS-0016094|Q27138840 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.860 |
| Log Po/w (XLOGP3) : 1.850 |
| Log Po/w (WLOGP) : 2.110 |
| Log Po/w (MLOGP) : 2.130 |
| Log Po/w (SILICOS-IT) : 3.360 |
| Consensus Log Po/w : 2.460 |