| Phytochemical Name : Vomicine |
| PCNDIDV0043 |
| Pubchem CID : 101595 |
| Molecular formula: C22H24N2O4 |
| Canonical SMILES : CN1CCC23C4C5C(CC2=O)C(=CCOC5CC(=O)N4C6=C3C=CC=C6O)C1 |
Synonymes : Vomicine|125-15-5|Strychnicine|Vomicin|UNII-4R9445MB8M|CHEBI:10019|4R9445MB8M|(1S,10S,22R,23R,24S)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione|4-Hydroxy-19-methyl-16,19-secostrychnidine-10,16-dione|12H-6A,4-(ETHANIMINOMETHANO)INDOLO(3,2,1-IJ)OXEPINO(2,3,4-DE)QUINOLINE-6,12(2H)-DIONE, 4A,5,13,13A,13B,13C-HEXAHYDRO-10-HYDROXY-16-METHYL-, (4AR,6AS,13AS,13BR,13CS)-|12H-6a,4-(Ethaniminomethano)indolo[3,2,1-ij]oxepino[2,3,4-de]quinoline-6,12(2H)-dione, 4a,5,13,13a,13b,13c-hexahydro-10-hydroxy-16-methyl-, (4aR,6aS,13aS,13bR,13cS)-|VOMICINE [MI]|16,19-Secostrychnidine-10,16-dione, 4-hydroxy-19-methyl-|SCHEMBL3371643|CHEMBL2164625|DTXSID30154540|19764-19-3|HY-N2616|AKOS032949106|AC-34199|MS-26224|CS-0023019|C09255|Q27108554|(4AR,6AS,13AS,13BR,13CS)-4A,5,13,13A,13B,13C-HEXAHYDRO-10-HYDROXY-16-METHYL-12H-6A,4-(ETHANIMINOMETHANO)INDOLO(3,2,1-IJ)OXEPINO(2,3,4-DE)QUINOLINE-6,12(2H)-DIONE|12H-6a,4-(Ethaniminomethano)indolo(3,2,1-i)oxepino(2,3,4-de)quinoline-6,12(2H)-dione, 4a,5,13,13a,13b,13c-hedahydro-10-hydroxy-16-methyl-, (4aR,6aS,13aS,13bR,13cS)-|2H-6a,4-(Ethaniminomethano)indolo(3,2,1-i)oxepino(2,3,4-de)quinoline-6,12(2H)-dione, 4a,5,13,13a,13b,13c-hedahydro-10-hydroxy-16-methyl-, (4aR-(4aR*,6aS*,13aS*,13bR*,13cS*))- |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.530 |
| Log Po/w (XLOGP3) : -0.070 |
| Log Po/w (WLOGP) : 0.850 |
| Log Po/w (MLOGP) : 1.480 |
| Log Po/w (SILICOS-IT) : 1.450 |
| Consensus Log Po/w : 1.250 |