Showing Compound Card for 1-ethyl-beta-carboline (CDB005630)

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Record Information
Version1.0
Created at2020-04-27 16:39:54 UTC
Updated at2021-01-04 20:37:47 UTC
CannabisDB IDCDB005630
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-ethyl-beta-carboline
Description1-Ethyl-beta-carboline, also known as 1-ethyl-9H-pyrido[3,4-b]indole, 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. 1-Ethyl-beta-carboline is a strongly basic compound. It is also classified as an alkylcarboline. 1-Ethyl-beta-carboline is an ethylated derivative of beta-carboline and one of several structural isomers of ethyl-beta-carboline which is substituted by one ethyl group at different positions. Ethyl-beta-carbolines are found in marijuana smoke and are formed during the combustion of cannabis (( Ref:DOI ). 
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H12N2
Average Molecular Weight196.25
Monoisotopic Molecular Weight196.1
IUPAC Name1-ethyl-9H-pyrido[3,4-b]indole
Traditional Name1-ethyl-9H-pyrido[3,4-b]indole
CAS Registry Number20127-61-1
SMILES
CCC1=C2NC3=CC=CC=C3C2=CC=N1
InChI Identifier
InChI=1S/C13H12N2/c1-2-11-13-10(7-8-14-11)9-5-3-4-6-12(9)15-13/h3-8,15H,2H2,1H3
InChI KeyYTQRHYCHEIXUIU-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
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.73ALOGPS
logP2.71ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.53 m³·mol⁻¹ChemAxon
Polarizability22.25 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-ethyl-beta-carboline, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, positivesplash10-0002-0900000000-68c8860628e50a78f39d2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, positivesplash10-001i-0900000000-d258c345dda017ee99702020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, positivesplash10-0ue9-0900000000-b8086bca40b19c5c92962020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 6V, positivesplash10-0002-0900000000-68c8860628e50a78f39d2020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 10V, negativesplash10-0002-0900000000-b0b394430e8a7026b7042020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 30V, negativesplash10-001i-0900000000-8eea872be4f9df0c94432020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 50V, negativesplash10-004i-9000000000-23336156840b307b08392020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF 6V, negativesplash10-0002-0900000000-b0b394430e8a7026b7042020-07-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5324325
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available