strychnine N-oxide
PubChem CID: 73393
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| Compound Synonyms | Strychnine N-oxide, N-Oxystrychnine, Genostrychnine, Strychnine-N-oxide, Strychnine N6-oxide, Strychnine, 19-oxide, Strychnine, N-oxide, Strychnidin-10-one, 19-oxide, Strychnin-N6-oxide, Strychnine, N6-oxide, 7248-28-4, Strychnine, N(sup 6)-oxide, EINECS 230-656-5, NSC 24951, NSC 127569, Strychnidin-10-one 19-oxide, BRN 0102320, strychnine 19-oxide, strychnine N(6)-oxide, NSC-24951, Strychnine, Nb-oxide, NSC-127569, MLS000738032, 774C760V46, CHEBI:132703, STRYCHNINE N6-OXIDE [MI], 2-27-00-00739 (Beilstein Handbook Reference), NSC24951, Movellan, (1S,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0(1,18).0(2,7).0(8,22).0(11,21).0(15,20)]tetracosa-2,4,6,14-tetraen-9-one 17-oxide, UNII-774C760V46, Strychnine_N_Oxide, (1S,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo(15.5.2.0(1,18).0(2,7).0(8,22).0(11,21).0(15,20))tetracosa-2,4,6,14-tetraen-9-one 17-oxide, (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinoline-6-ium-14-one, (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one, (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one, Strychnine N-Oxide Hydrochloride, ALKALOIDS, N.O.S., CHEMBL138585, DTXSID80993305, ADTDBAKUQAKBGZ-VXJIXCKJSA-N, (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo(3,2,1-ij)oxepino(2,3,4-de)pyrrolo(2,3-h)quinolin-6-ium-14-one, NSC127569, SMR000393707, NS00044395, Q27225624, 230-656-5, 7-Oxo-6,7,7a,8,8a,11,12a,12b,12c,13-decahydro-5H,14H-7,9-methano-12-oxa-7lambda~5~,14a-diazacyclohepta[1,2,3-cd]cyclopenta[g]fluoranthen-14-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 |
| Np Classifier Class | Strychnos type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CC[N+][C@H]5C%16))C%16)[O-] |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 737.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | P11229, P08172, P20309, P08173 |
| Iupac Name | (4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADTDBAKUQAKBGZ-VXJIXCKJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.718 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.485 |
| Synonyms | genostrychnine, strychnine n-oxide |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC, C[N+](C)(C)[O-], cN(C)C(C)=O |
| Compound Name | strychnine N-oxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 350.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0464608307692322 |
| Inchi | InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1 |
| Smiles | C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-] |
| Nring | 7.0 |
| 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 Icaja (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Strychnos Ignatii (Plant) Rel Props:Reference:ISBN:9788172363093 - 4. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Strychnos Wallichiana (Plant) Rel Props:Reference:ISBN:9788185042084