| Phytochemical Name : Cassinine |
| PCNDIDC0070 |
| Pubchem CID : 442516 |
| Molecular formula: C44H51NO17 |
| Canonical SMILES : CCC1CCC(=O)OC2C(C34C(C(C(C(C3(C(C2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C(O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)C |
Synonymes : Cassinine|62948-58-7|C09934|[(1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate|AC1L9CZT|Cassinine[alkaloid]|CHEBI:3457|DTXSID10331857|Q27106089|30-Norevonimine, 8-(acetyloxy)-O6-deacetyl-8-deoxo-4-deoxy-24-ethyl-, benzoate (ester), (8.alpha.,24R)- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.210 |
| Log Po/w (XLOGP3) : 3.510 |
| Log Po/w (WLOGP) : 3.750 |
| Log Po/w (MLOGP) : 2.010 |
| Log Po/w (SILICOS-IT) : 3.900 |
| Consensus Log Po/w : 3.280 |