| Phytochemical Name : Benzoylaconine |
| PCNDIDB0032 |
| Pubchem CID : 20055771 |
| Molecular formula: C32H45NO10 |
| Canonical SMILES : CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC)OC)O)COC |
Synonymes : Benzoylaconine|466-24-0|14-Benzoylaconine|Pikraconitin|Benzoylaconitine|Benzaconine|Isaconitine|Picraconitine|[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate|C32H45NO10|aconine 14-benzoate|aconine benzoate|C32-H45-N-O10|BRN 0073066|14-O-benzoylaconine|SCHEMBL2977326|CHEMBL2062825|CHEBI:132633|(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate|20-ethyl-3alpha,8,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate |
| Structure | |
| 3D structure | 2D structure |
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| Log Po/w (iLOGP) : 3.850 |
| Log Po/w (XLOGP3) : -0.300 |
| Log Po/w (WLOGP) : -0.300 |
| Log Po/w (MLOGP) : -0.110 |
| Log Po/w (SILICOS-IT) : 0.530 |
| Consensus Log Po/w : 0.730 |