Nigellimine N-oxide
PubChem CID: 69131015
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| Compound Synonyms | 96562-85-5, Nigellimine N-oxide, 6,7-Dimethoxy-1-methylisoquinoline 2-oxide, SCHEMBL4655586, DTXSID10739874, CHEBI:191516, GVQWAJKTFATJEW-UHFFFAOYSA-N, 6,7-dimethoxy-1-methylisoquinoline-N-oxide, DB-296401, 6,7-dimethoxy-1-methyl-isoquinoline-N-oxide, 6,7-dimethoxy-1-methyl-2-oxidoisoquinolin-2-ium, 6,7-Dimethoxy-1-methyl-2-oxo-2lambda~5~-isoquinoline |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC))))cc[n+]c6C))[O-] |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | Minor alkaloid from the seeds of Nigella sativa (blcak cumin). Nigellimine N-oxide is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCC2CNCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,7-dimethoxy-1-methyl-2-oxidoisoquinolin-2-ium |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H13NO3 |
| Scaffold Graph Node Bond Level | c1ccc2c[nH+]ccc2c1 |
| Inchi Key | GVQWAJKTFATJEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | Nigellimine N-oxide, nigellimine n-oxide |
| Esol Class | Soluble |
| Functional Groups | cOC, c[n+](c)[O-] |
| Compound Name | Nigellimine N-oxide |
| Exact Mass | 219.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 219.09 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 219.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3 |
| Smiles | CC1=[N+](C=CC2=CC(=C(C=C12)OC)OC)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nigella Sativa (Plant) Rel Props:Reference:ISBN:9788185042138