| Phytochemical Name : Aconitine |
| PCNDIDA0021 |
| Pubchem CID : 245005 |
| Molecular formula: C34H47NO11 |
| 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)O)COC |
Synonymes : aconitine|302-27-2|Aconitin|CHEBI:2430|Aconitinum|Aconitysat|Akonitin|Acetylbenzoylaconine|NSC56464|Aconitin cristallisat|UNII-X8YN71D5WC|16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate|20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate|EINECS 206-121-7|Acetylbenzoyl aconine|NSC 56464|NSC-56464|Aconitine (Crystalline)|Aconitin cristallisat [German]|DTXSID4046319|DTXCID401476012|C34-H47-N-O11|NSC-759627|Acetylbenzoyl-aconine|D0A1MW|SCHEMBL73323|GTPL2617|CHEMBL1979562|Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-|MFCD00082375|AKOS032428256|NCI60_004380|C06091|Q342108|(1alpha,3alpha,6alpha,14.ALPHA,15alpha,16beta)-20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)ACONITANE-3,8,13,14,15-PENTOL 8-ACETATE 14-BENZOATE|(1Alpha,3Alpha,6Alpha,14Alpha,15Alpha,16Beta)-20-Ethyl-1,6,16-Trimethoxy-4-(Methoxymethyl)Aconitane-3,8,13,14,15-Pentol 8-Acetate 14-Benzoate|(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate|[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 3.610 |
| Log Po/w (XLOGP3) : 0.280 |
| Log Po/w (WLOGP) : 0.270 |
| Log Po/w (MLOGP) : 0.230 |
| Log Po/w (SILICOS-IT) : 1.060 |
| Consensus Log Po/w : 1.090 |