| Phytochemical Name : Toosendanin |
| PCNDIDT0076 |
| Pubchem CID : 115060 |
| Molecular formula: C30H38O11 |
| Canonical SMILES : CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O |
Synonymes : Toosendanin|Chuanliansu|58812-37-6|BRN 1674886|[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,16R,19S,21R)-4-acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate|24-Norchola-20,22-diene-4-carboxaldehyde, 3,12-bis(acetyloxy)-14,15:21,23-diepoxy-1,7,19-trihydroxy-4,8-dimethyl-11-oxo-, cyclic 4,19-hemiacetal, (1-alpha,3-alpha,4-beta(R), 5-alpha,7-alpha,12-alpha,13-alpha,14-beta,15-beta,17-alpha)-|C30-H38-O11|SCHEMBL20638526|DTXSID00974333|HMS3887I11|s9305|AKOS015897147|CCG-270108|NCGC00482963-01|LS-185054|Toosendanin; Chuanliansu; 12-Acetoxyamoorastatin|9-(Furan-3-yl)-1,6,14-trihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxirene-3,10-diyl diacetate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.790 |
| Log Po/w (XLOGP3) : 0.680 |
| Log Po/w (WLOGP) : 1.470 |
| Log Po/w (MLOGP) : 0.330 |
| Log Po/w (SILICOS-IT) : 1.930 |
| Consensus Log Po/w : 1.440 |