Sparteine (CHEM016876)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:46:10 UTC
Update Date2016-11-09 01:15:29 UTC
Accession NumberCHEM016876
Identification
Common NameSparteine
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(-)-SparteineChEBI
(7S,7AS,14S,14ar)-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocineChEBI
6beta,7alpha,9alpha,11alpha-PachycarpineChEBI
[7S-(7alpha,7Aalpha,14alpha,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocineChEBI
L-SparteineChEBI
LupinidineChEBI
6b,7a,9a,11a-PachycarpineGenerator
6Β,7α,9α,11α-pachycarpineGenerator
[7S-(7a,7Aalpha,14a,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocineGenerator
[7S-(7Α,7aalpha,14α,14abeta)]-dodecahydro-7,14-methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocineGenerator
Sparteine, (7R-(7alpha,7abeta,14alpha,14abeta))-isomerMeSH
Sparteine, (-)-isomerMeSH
Sparteine, (+)-isomerMeSH
PachycarpineMeSH
Sparteine, (7S-(7alpha,7aalpha,14alpha,14aalpha))-isomerMeSH
Sparteine monohydrochloride, (7R-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
Sparteine hydrochloride, (7S-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
Sparteine, (7R-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
Sparteine sulfate (1:1), (7S-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
Sulfate anhydrous, sparteineMeSH
Depasan retardMeSH
Sparteine hydrochloride, (7R-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
alpha-IsosparteineMeSH
beta-IsosparteineMeSH
Sparteine sulfate (1:1), (7S-(7alpha,7aalpha,14alpha,14aalpha))-isomerMeSH
Sparteine sulfate anhydrousMeSH
Genisteine alkaloidMeSH
Sparteine, (7S-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
beta IsosparteineMeSH
Sparteine sulfateMeSH
Pachycarpine sulfate (1:1), pentahydrate, (7S-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
D-SparteineMeSH
Sparteine hydroiodide, (7R-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
Sparteine, (7S-(7alpha,7abeta,14alpha,14abeta))-isomerMeSH
Anhydrous, sparteine sulfateMeSH
alpha IsosparteineMeSH
Sparteine monohydroiodide, (7R-(7alpha,7aalpha,14alpha,14abeta))-isomerMeSH
Chemical FormulaC15H26N2
Average Molecular Mass234.387 g/mol
Monoisotopic Mass234.210 g/mol
CAS Registry Number90-39-1
IUPAC Name(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
Traditional Name(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
SMILES[H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3CCCC[C@]13[H])C2
InChI IdentifierInChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1
InChI KeySLRCCWJSBJZJBV-ZQDZILKHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as sparteine, lupanine, and related alkaloids. These are alkaloids with a structure based on either sparteine, lupanine, or derivatives thereof. These are tetracyclic compounds made of two fused quinolizidine ring systems.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassLupin alkaloids
Sub ClassSparteine, lupanine, and related alkaloids
Direct ParentSparteine, lupanine, and related alkaloids
Alternative Parents
Substituents
  • Sparteine-lupanine skeleton
  • Quinolizidine
  • Piperidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility0.93 g/LALOGPS
logP2.98ALOGPS
logP2.03ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)9.16ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area6.48 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity71.82 m³·mol⁻¹ChemAxon
Polarizability28.78 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbd-5970000000-3ea71bbdd062fc818c1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-cadf798fa706d84b6532Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-43b03f8cc39b83b068b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9630000000-215b07e50324553e5e0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-4ccbd6870a4a4fde95aeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1090000000-8072fd784a43e1f6fb9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ox-7940000000-ed01c2846c8b6ea2f85dSpectrum
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 IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00002236
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSparteine
Chemspider IDNot Available
ChEBI ID28827
PubChem Compound ID644020
Kegg Compound IDC10783
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available