Strychnine
PubChem CID: 441071
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| Compound Synonyms | strychnine, 57-24-9, Strychnidin-10-one, (-)-Strychnine, Sanaseed, Strychnin, Strychninum, Estricnina, Strychinos, Gopher bait, Gopher-gitter, Boomer-rid, Hare-Rid, Caswell No. 805, CHEBI:28973, RCRA waste number P108, UNII-H9Y79VD43J, Stricnina, Certox, Mole death, Mouse-nots, H9Y79VD43J, Mouse-rid, Mouse-tox, Kwik-kil, DTXSID6023600, HSDB 2001, Dolco mouse cereal, Ro-Dex, NSC 5365, NSC-5365, EINECS 200-319-7, EPA Pesticide Chemical Code 076901, Pied piper mouse seed, DTXCID503600, (4br,7as,8ar,13S,13ar,13bs)-5,6,7a,8,8a,11,13a,13b-octahydro-13H-13,14-ethano-7,9-methanooxepino(3,4-a)pyrrolo(2,3-d)carbazol-15-one, Strynchnos, [3H]strychnine, Strychnine [NF], (4aR,5aS,8aR,13aS,15aS,15bR)-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-14-one, Strychnin [German], Stricnina [Italian], Strychnine [BSI:ISO], NCGC00163241-01, (1R,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, (4bR,7aS,8aR,13S,13aR,13bS)-5,6,7a,8,8a,11,13a,13b-octahydro-13H-13,14-ethano-7,9-methanooxepino[3,4-a]pyrrolo[2,3-d]carbazol-15-one, SY9, (-)-Strychnin, MFCD00005941, UN1692, STRYCHNINE [MI], STRYCHNINE [ISO], STRYCHNINE [HSDB], RCRA waste no. P108, STRYCHNINE [VANDF], STRYCHNINUM [HPUS], NCIStruc1_001823, NCIStruc2_000542, STRYCHNINE [WHO-DD], STRYCHNINE, (SOLID), SCHEMBL93798, GTPL347, CHEMBL227934, GTPL2360, MEGxp0_001768, SCHEMBL14029424, QMGVPVSNSZLJIA-FVWCLLPLSA-N, HMS2089C04, Tox21_112038, BDBM50225707, PDSP2_000441, AKOS015955688, AC-8050, CAS-57-24-9, NCGC00142530-02, NCGC00186632-01, NCGC00186632-02, NCGC00489075-01, (11S,18S,22S,1R,20R,21R)-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, (4aR,4a1R,5aS,8aR,8a1S,15aS)-4a1,5,5a,7,8,8a1,15,15a-octahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14(4aH)-one, NS00009135, S0249, Strychnine, PESTANAL(R), analytical standard, C06522, AB01275436-01, Q194406, Strychnine, European Pharmacopoeia (EP) Reference Standard, 200-319-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 32.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CCN[C@H]5C%16))C%16 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9NY46, P24046, P11229, P08172, P20309, P08173, P08684, Q92830, Q13951, P20781, Q9NPD5, Q9Y6L6, P48167, P23415, P07727, Q9NYW0, P59540, n.a. |
| Iupac Name | (4aR,5aS,8aR,13aS,15aS,15bR)-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-14-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT109, NPT426 |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O2 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMGVPVSNSZLJIA-FVWCLLPLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -6.631 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.009 |
| Synonyms | strychnine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CN(C)C, COC, cN(C)C(C)=O |
| Compound Name | Strychnine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3068977999999998 |
| Inchi | InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 |
| Smiles | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
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FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11215310 - 9. Outgoing r'ship
FOUND_INto/from Strychnos Colubrina (Plant) Rel Props:Reference:ISBN:9788172363093 - 10. Outgoing r'ship
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