| Phytochemical Name : Hypaconitine |
| PCNDIDH0074 |
| Pubchem CID : 441737 |
| Molecular formula: C33H45NO10 |
| Canonical SMILES : CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CCC7(C5C(C2C6N(C7)C)OC)COC)OC |
Synonymes : Hypaconitine|6900-87-4|[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate|Deoxymesaconitine|Japaconitine C1|C33H45NO10|Japaconitine C|Japaconitine B1|C33-H45-N-O10|C08688|CHEBI:5831|SCHEMBL2848738|DTXSID50988763|AC-35145|Q-201224|Q27106904|(3S,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14R)-11a-acetoxy-9,11-dihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)-1-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoate|1279219-91-8|8-(Acetyloxy)-13,15-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 4.300 |
| Log Po/w (XLOGP3) : 0.880 |
| Log Po/w (WLOGP) : 0.910 |
| Log Po/w (MLOGP) : 0.800 |
| Log Po/w (SILICOS-IT) : 1.530 |
| Consensus Log Po/w : 1.680 |