gamma-Fagarine (CHEM024221)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:34:11 UTC
Update Date2016-11-09 01:17:51 UTC
Accession NumberCHEM024221
Identification
Common Namegamma-Fagarine
ClassSmall Molecule
Descriptiongamma-Fagarine is found in fruits. gamma-Fagarine is an alkaloid from Aegle marmelos (bael fruit
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
FagarineKegg
g-FagarineGenerator
Γ-fagarineGenerator
4,8-Dimethoxy-furo(2,3-b)quinolineHMDB
4,8-Dimethoxy-furo[2,3-b]quinolineHMDB
4,8-Dimethoxyfuro[2,3-b]quinolineHMDB
8-MethoxydictamineHMDB
8-MethoxydictamnineHMDB
HaplopineHMDB
Chemical FormulaC13H11NO3
Average Molecular Mass229.231 g/mol
Monoisotopic Mass229.074 g/mol
CAS Registry Number524-15-2
IUPAC Name4,8-dimethoxyfuro[2,3-b]quinoline
Traditional Namefagarine
SMILESCOC1=CC=CC2=C1N=C1OC=CC1=C2OC
InChI IdentifierInChI=1S/C13H11NO3/c1-15-10-5-3-4-8-11(10)14-13-9(6-7-17-13)12(8)16-2/h3-7H,1-2H3
InChI KeyKFBCTNNQFGONHB-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as furanoquinolines. Furanoquinolines are compounds containing a furan ring fused to a quinoline.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassFuranoquinolines
Direct ParentFuranoquinolines
Alternative Parents
Substituents
  • Furanoquinoline
  • Furopyridine
  • Anisole
  • Alkyl aryl ether
  • Pyridine
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Ether
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Solubility0.15 g/LALOGPS
logP3.09ALOGPS
logP2.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)1.56ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity61.7 m³·mol⁻¹ChemAxon
Polarizability23.42 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-01rb-0960000000-c9367d01b5d6009f1321Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-24f2a92dfd15f2e5b08aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-2b6a6bb452db4bfc509eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-0790000000-80457f126ca6561a06a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-404f8f015fea98ede42fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-c2787628a20493751b1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03ea-0970000000-a4605699c08614c46c30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-ade84bbaac177e7ac3e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0090000000-ade84bbaac177e7ac3e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06v1-0980000000-2a871c94d45f049694acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-ed4a3dc85d622798a3a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-fe622c53ad2dfc379862Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0920000000-e15ea646206cbaa082f7Spectrum
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 IDHMDB0030195
FooDB IDFDB002013
Phenol Explorer IDNot Available
KNApSAcK IDC00002159
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID97059
ChEBI ID521306
PubChem Compound ID107936
Kegg Compound IDC10676
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.