beta-Isosparteine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
beta-Isosparteine
DrugBank Accession Number
DB14755
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 234.3803
Monoisotopic: 234.209598842
Chemical Formula
C15H26N2
Synonyms
  • (-)-beta-Isosparteine
  • (+)-beta-isosparteine
  • (+)-β-isosparteine
  • Nonalupine

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound 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.
Kingdom
Organic compounds
Super Class
Alkaloids and derivatives
Class
Lupin alkaloids
Sub Class
Sparteine, lupanine, and related alkaloids
Direct Parent
Sparteine, lupanine, and related alkaloids
Alternative Parents
Quinolizidines / Piperidines / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aliphatic heteropolycyclic compound / Amine / Azacycle / Hydrocarbon derivative / Organic nitrogen compound / Organoheterocyclic compound / Organonitrogen compound / Organopnictogen compound / Piperidine / Quinolizidine
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
HPV1ED2WZQ
CAS number
24915-04-6
InChI Key
SLRCCWJSBJZJBV-AJNGGQMLSA-N
InChI
InChI=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
IUPAC Name
(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane
SMILES
[H][C@@]12CCCCN1C[C@@H]1C[C@H]2CN2CCCC[C@@]12[H]

References

General References
Not Available
ChemSpider
147139
ZINC
ZINC000053683687

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.931 mg/mLALOGPS
logP2.98ALOGPS
logP2.03Chemaxon
logS-2.4ALOGPS
pKa (Strongest Basic)9.16Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area6.48 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity71.82 m3·mol-1Chemaxon
Polarizability28.39 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0pbd-5970000000-3ea71bbdd062fc818c1d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-ec5c956465fe0f7e725b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-d018297958d43527f657
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-84a24703942c09cbb365
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-b0a0299402252130c9a5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000j-7920000000-90fa1f4c2e84e3281510
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-5970000000-efe73c1220e05fe1e329
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.568748
predicted
DarkChem Lite v0.1.0
[M-H]-164.9823
predicted
DeepCCS 1.0 (2019)
[M+H]+159.702748
predicted
DarkChem Lite v0.1.0
[M+H]+167.36284
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.567748
predicted
DarkChem Lite v0.1.0
[M+Na]+175.33151
predicted
DeepCCS 1.0 (2019)

Drug created at April 03, 2019 15:54 / Updated at June 12, 2020 16:53