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Showing Compound N-Methoxycarbonyl-N-nornuciferine (FDB015960)

Record Information
Version1.0
Creation date2010-04-08 22:12:09 UTC
Update date2019-11-26 03:12:29 UTC
Primary IDFDB015960
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Methoxycarbonyl-N-nornuciferine
DescriptionN-Methoxycarbonyl-N-nornuciferine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. N-Methoxycarbonyl-N-nornuciferine has been detected, but not quantified in, alcoholic beverages and fruits. This could make N-methoxycarbonyl-N-nornuciferine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methoxycarbonyl-N-nornuciferine.
CAS Number356042-11-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP3.44ALOGPS
logP3.23ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity94.85 m³·mol⁻¹ChemAxon
Polarizability37.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H21NO4
IUPAC namemethyl 15,16-dimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate
InChI IdentifierInChI=1S/C20H21NO4/c1-23-16-11-13-8-9-21(20(22)25-3)15-10-12-6-4-5-7-14(12)18(17(13)15)19(16)24-2/h4-7,11,15H,8-10H2,1-3H3
InChI KeyNZPPZYPCWOGFIQ-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)N1CCC2=CC(OC)=C(OC)C3=C2C1CC1=C3C=CC=C1
Average Molecular Weight339.385
Monoisotopic Molecular Weight339.147058165
Classification
Description Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassAporphines
Sub ClassNot Available
Direct ParentAporphines
Alternative Parents
Substituents
  • Aporphine
  • Benzoquinoline
  • Phenanthrene
  • Naphthalene
  • Tetrahydroisoquinoline
  • Quinoline
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Methylcarbamate
  • Carbamic acid ester
  • Carbonic acid derivative
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSN-Methoxycarbonyl-N-nornuciferine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05fs-0097000000-c12733638f25eb403ac4Spectrum
Predicted GC-MSN-Methoxycarbonyl-N-nornuciferine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-cb12295438802236dba92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0049000000-ed8266d7f9e13220b9f92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0w31-0090000000-5ad8eb4999ef7e9301772015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052r-0009000000-c1adee188acf310e0a312015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0029000000-dd516280bc3bdb8032762015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2091000000-0dd8e55c6abce960749d2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009000000-4c7e5f46ba97112cd9e82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a5c-0069000000-0158739503e9df15d1e92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gc9-0090000000-254938ec3dd61cc2a7d42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-a9f00908271fb71883c32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-0bf709ba3c6dafe766082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dl-3090000000-f25436377e20f81280572021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID49840374
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36988
CRC / DFC (Dictionary of Food Compounds) IDCDV10-S:KLQ03-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference