Nigellimine N-oxide (CHEM027644)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:52:48 UTC
Update Date2016-11-09 01:18:30 UTC
Accession NumberCHEM027644
Identification
Common NameNigellimine N-oxide
ClassSmall Molecule
DescriptionNigellimine N-oxide is found in herbs and spices. Minor alkaloid from the seeds of Nigella sativa (blcak cumin).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoateHMDB
(2S,3's)-a-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acidHMDB
(2S,3's)-alpha-Amino-2-carboxy-5-oxo-1-pyrrolidinebutanoateHMDB
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoateHMDB
(2S,3's)-Α-amino-2-carboxy-5-oxo-1-pyrrolidinebutanoic acidHMDB
Chemical FormulaC12H13NO3
Average Molecular Mass219.237 g/mol
Monoisotopic Mass219.090 g/mol
CAS Registry Number96562-85-5
IUPAC Name6,7-dimethoxy-1-methyl-2λ⁵-isoquinolin-2-one
Traditional Name6,7-dimethoxy-1-methyl-2λ⁵-isoquinolin-2-one
SMILESCOC1=C(OC)C=C2C(C)=N(=O)C=CC2=C1
InChI IdentifierInChI=1S/C12H13NO3/c1-8-10-7-12(16-3)11(15-2)6-9(10)4-5-13(8)14/h4-7H,1-3H3
InChI KeyGVQWAJKTFATJEW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsoquinolines and derivatives
Sub ClassNot Available
Direct ParentIsoquinolines and derivatives
Alternative Parents
Substituents
  • Isoquinoline
  • Anisole
  • Alkyl aryl ether
  • Methylpyridine
  • Benzenoid
  • Pyridinium
  • Pyridine
  • Heteroaromatic compound
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP0.9ALOGPS
logP0.89ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity62.09 m³·mol⁻¹ChemAxon
Polarizability22.92 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ti-0920000000-a70411a7925f58442fc5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-04f2f33e189e74a7f296Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0090000000-d4033406756a8e8f17a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001j-2900000000-bef23815380c5d94afe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-ca6b7de448cb829b8a7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-57c9c36f3e5050cd9dbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1910000000-74fdc16d40f3ceb85bcaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-0b5da4c845aad7d55631Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-0190000000-8f31fa8b6faae4b2ce1eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01rj-0900000000-8e659a4b89b6a655643bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-9099167b0a94f45e6174Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0390000000-20a1050d6289fd8d84d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bua-0900000000-204d03ef57ca987a17a4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0033436
FooDB IDFDB011474
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID26773844
ChEBI IDNot Available
PubChem Compound ID14101166
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.