Record Information
Version1.0
Creation date2010-04-08 22:05:13 UTC
Update date2020-02-24 19:10:24 UTC
Primary IDFDB002072
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-Norisocorydine
DescriptionNorisocorydine 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. Norisocorydine has been detected, but not quantified in, cherimoyas (Annona cherimola). This could make norisocorydine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Norisocorydine.
CAS Number475-70-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.048 g/LALOGPS
logP1.63ALOGPS
logP1.83ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.15ChemAxon
pKa (Strongest Basic)9.85ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area59.95 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity92.1 m³·mol⁻¹ChemAxon
Polarizability35.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H21NO4
IUPAC name4,15,16-trimethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaen-3-ol
InChI IdentifierInChI=1S/C19H21NO4/c1-22-13-5-4-10-8-12-15-11(6-7-20-12)9-14(23-2)19(24-3)17(15)16(10)18(13)21/h4-5,9,12,20-21H,6-8H2,1-3H3
InChI KeyOHDQLTAYHMLRBA-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C2=C(CC3NCCC4=CC(OC)=C(OC)C2=C34)C=C1
Average Molecular Weight327.3743
Monoisotopic Molecular Weight327.147058165
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
  • 1-naphthol
  • Naphthalene
  • Quinoline
  • Tetrahydroisoquinoline
  • Anisole
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Aralkylamine
  • Benzenoid
  • Azacycle
  • Ether
  • Secondary aliphatic amine
  • Secondary amine
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-Norisocorydine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03ea-0093000000-702dc5f9a049fc65595bSpectrum
Predicted GC-MS(S)-Norisocorydine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05ai-1019000000-994d45d0dea1d9ba615bSpectrum
Predicted GC-MS(S)-Norisocorydine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-76d8dfe1a4fac310d0c92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0179000000-c8b0215623f5772336302016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01po-0390000000-d59fb94e78b9149c5be52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-924037e1e2fe46925c3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01t9-0029000000-ec4d92da4463cc12473b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gx0-0090000000-dafe5293bb9bf43d91512016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-354160c39518aa1987e32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0009000000-1c87c114abceb95d50f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i01-0091000000-634a442b7d8309978d942021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-82e8b7e0c70cdc0f9fe62021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0029000000-619b747ef3dd6bb6f88d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0079000000-fa6b46408d22a1a66e5a2021-09-23View Spectrum
NMRNot Available
ChemSpider ID4478358
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5320211
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30249
CRC / DFC (Dictionary of Food Compounds) IDCCT04-C:CDT44-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00027438
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.