Vomicine
PubChem CID: 101595
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| Compound Synonyms | Vomicine, 125-15-5, Strychnicine, Vomicin, UNII-4R9445MB8M, 4R9445MB8M, VOMICINE [MI], (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, CHEBI:10019, DTXSID30154540, 4-Hydroxy-19-methyl-16,19-secostrychnidine-10,16-dione, 12-Hydroxy-N-methylpseudostrychnine, 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)-, 16,19-Secostrychnidine-10,16-dione, 4-hydroxy-19-methyl-, (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)-, 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)-, 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*))-, 1,2,3,4-tetramethoxy-10-methyl-acridin-9-one, (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, Vomicine (Standard), 4,16-Dihydroxy-19-methyl-10-oxostrychnidinium, Strychnidinium, 4,16-dihydroxy-19-methyl-10-oxo-, SCHEMBL3371643, CHEMBL2164625, DTXCID8077031, HY-N2616R, 12H-6a,4-(Ethaniminomethano)indolo(3,2,1-ij)oxepino(2,3,4-de)quinolin e, 16,19-secostrychnidine-10,16-dione deriv., 12H-6a,4-(Ethaniminomethano)indolo[3,2,1-ij]oxepino[2,3,4-de]quinolin e, 16,19-secostrychnidine-10,16-dione deriv., 19764-19-3, HY-N2616, AKOS032949106, AC-34199, DA-68624, MS-26224, CS-0023019, C09255, Q27108554, Strychnidinium, 4,16-dihydroxy-19-methyl-10-oxo-(9CI), (1S,10S,11R,12S,22R)-15-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[9.8.3.2(1)?,(1)(3).0(1),(1)(2).0?,(2)(2).0(1)?,(1)?]tetracosa-6,14,16,18-tetraene-20,23-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCCC45C(C)CC3C2C4C1C1CCCCC15 |
| Np Classifier Class | Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type |
| Deep Smiles | CNCC[C@@]C=O)C[C@H]C=CCO[C@@H][C@H]7[C@@H]%11Ncc%14cccc6O)))))))C=O)C6)))))))))C9 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1CC2OCCC3CNCCC45C(O)CC3C2C4N1C1CCCCC15 |
| Classyfire Subclass | Carbazoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (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 |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CNCCC45C(=O)CC3C2C4N1c1ccccc15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMTYENXGROJCEA-LNKPQSDASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5454545454545454 |
| Logs | -6.629 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.218 |
| Synonyms | vomicine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O, cO |
| Compound Name | Vomicine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.3132242285714293 |
| Inchi | InChI=1S/C22H24N2O4/c1-23-7-6-22-14-3-2-4-15(25)20(14)24-18(27)10-16-19(21(22)24)13(9-17(22)26)12(11-23)5-8-28-16/h2-5,13,16,19,21,25H,6-11H2,1H3/t13-,16-,19-,21-,22+/m0/s1 |
| Smiles | CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC=C6O)C1 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084