Isostrychnine N-oxide
PubChem CID: 124079391
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| Compound Synonyms | Isostrychnine N-oxide, CHEBI:132661, (3aS,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-1-oxo-1,2,3,10,11b,12,13,13a-octahydro-9H-1,12-ethano-1lambda(5)-pyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14 |
| Np Classifier Class | Strychnos type, Aspidosperma-Iboga hybrid type (Vinca alkaloids) |
| Deep Smiles | OC/C=C/C[N+][O-])CC[C@@][C@@H]5C[C@@H]/9C=CCC=O)N[C@H]%106)cc%11cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | C=C1C[NH+]2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JSOOHERMGHRAQI-WMJCWLERSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 1.0 |
| Synonyms | isostrychnine n-oxide, isostrychnine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, CO, C[N+](C)(C)[O-], cN(C)C(C)=O |
| Compound Name | Isostrychnine N-oxide |
| Prediction Hob Swissadme | 1.0 |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0984608307692305 |
| Inchi | InChI=1S/C21H22N2O3/c24-10-7-13-12-23(26)9-8-21-16-3-1-2-4-17(16)22-19(25)6-5-14(20(21)22)15(13)11-18(21)23/h1-5,7,15,18,20,24H,6,8-12H2/b13-7-/t15-,18-,20-,21+,23?/m0/s1 |
| Smiles | C1C[N+]2(C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all