| Phytochemical Name : Acetylaconitine |
| PCNDIDA0016 |
| Pubchem CID : 21599000 |
| Molecular formula: C36H49NO12 |
| Canonical SMILES : CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC |
Synonymes : ACETYLACONITINE|3-Acetylaconitine|77181-26-1|Flaconitine|Aconitine 3-acetate|Aconitine 3-monoacetate|[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate|C36-H49-N-O12|CHEMBL3747579|AC-34920|Q-100824 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.750 |
| Log Po/w (XLOGP3) : 0.850 |
| Log Po/w (WLOGP) : 0.840 |
| Log Po/w (MLOGP) : 0.570 |
| Log Po/w (SILICOS-IT) : 1.610 |
| Consensus Log Po/w : 1.720 |