| Phytochemical Name : Mesaconitine |
| PCNDIDM0050 |
| Pubchem CID : 441747 |
| Molecular formula: C33H45NO11 |
| Canonical SMILES : CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC |
Synonymes : Mesaconitine|2752-64-9|CHEBI:6773|C33H45NO11|N-desethyl-N-methylaconitine|Japaconitine A|Japaconitine B|EINECS 220-397-6|NSC 77210|C33-H45-N-O11|C08698|CHEMBL3400310|Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-|s3236|AKOS025311469|Q-100349|Q27107326 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.560 |
| Log Po/w (XLOGP3) : -0.090 |
| Log Po/w (WLOGP) : -0.120 |
| Log Po/w (MLOGP) : 0.050 |
| Log Po/w (SILICOS-IT) : 0.650 |
| Consensus Log Po/w : 0.810 |