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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:50:52 UTC
Update Date2019-07-23 06:24:17 UTC
HMDB IDHMDB0037594
Secondary Accession Numbers
  • HMDB37594
Metabolite Identification
Common NameEduleine
DescriptionEduleine is found in pomes. Eduleine is an alkaloid from Casimiroa edulis (Mexican apple).
Structure
Data?1563863057
Synonyms
ValueSource
7-Methoxy-1-methyl-2-phenyl-4(1H)-quinolinoneHMDB
Chemical FormulaC17H15NO2
Average Molecular Weight265.3065
Monoisotopic Molecular Weight265.110278729
IUPAC Name7-methoxy-1-methyl-2-phenyl-1,4-dihydroquinolin-4-one
Traditional Name7-methoxy-1-methyl-2-phenylquinolin-4-one
CAS Registry Number483-51-2
SMILES
COC1=CC2=C(C=C1)C(=O)C=C(N2C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C17H15NO2/c1-18-15(12-6-4-3-5-7-12)11-17(19)14-9-8-13(20-2)10-16(14)18/h3-11H,1-2H3
InChI KeySNNYHVVKJUPXKZ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassPhenylquinolines
Direct ParentPhenylquinolines
Alternative Parents
Substituents
  • Phenylquinoline
  • 2-phenylpyridine
  • Dihydroquinolone
  • Dihydroquinoline
  • Anisole
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Azacycle
  • Ether
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point200 - 201 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.28ALOGPS
logP2.93ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.93ChemAxon
pKa (Strongest Basic)1.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.54 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.4 m³·mol⁻¹ChemAxon
Polarizability29.2 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-0290000000-1ce234b21675d6274cdfJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-35903601910e4d2911e9JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-8fb3aea66145266e9718JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-1490000000-238247e20644eff302bdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-afbc0d660c50094c7f47JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-50e2a9c891c6ca30312eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07br-0390000000-27bb2a175eb17252fe1bJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016698
KNApSAcK IDNot Available
Chemspider ID222483
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound253834
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .