Flazine methyl ether (CHEM027662)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:53:38 UTC
Update Date2016-11-09 01:18:30 UTC
Accession NumberCHEM027662
Identification
Common NameFlazine methyl ether
ClassSmall Molecule
DescriptionFlazine methyl ether is found in blackcurrant. Flazine methyl ether is an alkaloid from freshly pressed juice of blackcurrant (Ribes nigrum)(Grossulariaceae).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
SK And F 525 aMeSH
SK And F-525-aMeSH
ProadifenMeSH
PropyladipheninMeSH
SK And F525aMeSH
SKF-525aMeSH
Acetate, diethylaminoethyldiphenylpropylMeSH
Diethylaminoethyldiphenylpropyl acetateMeSH
Hydrochloride, proadifenMeSH
SK 525aMeSH
SKF-525-aMeSH
Proadifen hydrochlorideMeSH
SK-525aMeSH
SKF 525 aMeSH
SKF525aMeSH
2-(diethylamino)Ethyl 2,2-diphenylpentanoateHMDB
2-(diethylamino)Ethyl 2,2-diphenylvalerate hydrochlorideHMDB
2-Diethylaminoethyl propyldiphenylacetateHMDB
2-Diethylaminoethyl-2,2-diphenylvalerateHMDB
Acetic acid, propyldiphenyl-, 2-(diethylamino)ethyl esterHMDB
BCTBHMDB
Ethyl aprofenHMDB
O-MethylflazineHMDB
ProadifeneHMDB
ProadifenoHMDB
ProadifenumHMDB
SKF-525a HydrochlorideHMDB
Valeric acid, 2,2-diphenyl-, 2-(diethylamino)ethyl esterHMDB
1-[5-(Methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylateGenerator
Chemical FormulaC18H14N2O4
Average Molecular Mass322.315 g/mol
Monoisotopic Mass322.095 g/mol
CAS Registry Number159898-11-0
IUPAC Name1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
Traditional Name1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOCC1=CC=C(O1)C1=C2NC3=CC=CC=C3C2=CC(=N1)C(O)=O
InChI IdentifierInChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22)
InChI KeyDTVVELLZKPXBHH-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassHarmala alkaloids
Sub ClassNot Available
Direct ParentHarmala alkaloids
Alternative Parents
Substituents
  • Harman
  • Beta-carboline
  • Pyridoindole
  • Indole
  • Indole or derivatives
  • Pyridine carboxylic acid
  • Pyridine carboxylic acid or derivatives
  • Benzenoid
  • Pyridine
  • Heteroaromatic compound
  • Furan
  • Pyrrole
  • Azacycle
  • Oxacycle
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility0.061 g/LALOGPS
logP3.23ALOGPS
logP2.81ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)3.9ChemAxon
pKa (Strongest Basic)0.28ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.35 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.8 m³·mol⁻¹ChemAxon
Polarizability34.33 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0ffy-1191000000-6e9180f8f8ef299e14dbSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00b9-8039000000-0e2908375d652444c3e7Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0049000000-a0baa21fab01a433d56fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0193000000-98926adc0579c26cccd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-2090000000-12a5b7da081d667bc5c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0049000000-bd5865221dbb1cb0ec7dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-1094000000-680b32a2b9650aa78868Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0mlv-2090000000-3e18312aabfa3474be73Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00b9-0093000000-85c8b5fcfa754a604b22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0032-0090000000-ca8ec19d93778becae6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003s-0490000000-84ddfaded7f431940ed9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0019000000-2cc40adb6ad968451ad6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-0098000000-213233d9b4fce0029415Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01p2-0090000000-ba31bcb2be19286b1b6eSpectrum
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 IDHMDB0033457
FooDB IDFDB011498
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777003
ChEBI ID175110
PubChem Compound ID131751427
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.