Showing Compound Card for N-Furfurylanabasine (CDB006033)

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Record Information
Version1.0
Created at2020-04-27 17:22:38 UTC
Updated at2021-01-06 19:07:01 UTC
CannabisDB IDCDB006033
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameN-Furfurylanabasine
DescriptionN-Furfurylanabasine also known as 3-[1-(furan-2-yl)piperidin-2-yl]pyridine. n-Furfurylananbasine is a derivative of anabasine. Anabasine is a pyridine alkaloid found in the stem of the (Nicotiana glauca) plant, a close relative of (Nicotiana tabacum) the common tobacco plant. Anabasine is a metabolite of nicotine which can be used as an indicator of a person's exposure to tobbacco smoke. Anabasine is a nicotinic receptor agonist, a toxin and a cholinesterase inhibitor which acts upon the nicotinic acetylcholine receptors. N-Furfurylanabasine is a strong basic compound (based on its pKa). N-Furfurylanabasine is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H16N2O
Average Molecular Weight228.3
Monoisotopic Molecular Weight228.1263
IUPAC Name3-[1-(furan-2-yl)piperidin-2-yl]pyridine
Traditional Name3-[1-(furan-2-yl)piperidin-2-yl]pyridine
CAS Registry NumberNot Available
SMILES
C1CCN(C(C1)C1=CN=CC=C1)C1=CC=CO1
InChI Identifier
InChI=1S/C14H16N2O/c1-2-9-16(14-7-4-10-17-14)13(6-1)12-5-3-8-15-11-12/h3-5,7-8,10-11,13H,1-2,6,9H2
InChI KeyRTLZLYMGMJAIDB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Dialkylarylamine
  • Pyridine
  • Piperidine
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP3.44ALOGPS
logP2.73ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.27 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity66.52 m³·mol⁻¹ChemAxon
Polarizability24.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available