beta-Isosparteine
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 147139
- ZINC
- ZINC000053683687
Clinical Trials
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
Property Value Source Water Solubility 0.931 mg/mL ALOGPS logP 2.98 ALOGPS logP 2.03 Chemaxon logS -2.4 ALOGPS pKa (Strongest Basic) 9.16 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 6.48 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 71.82 m3·mol-1 Chemaxon Polarizability 28.39 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pbd-5970000000-3ea71bbdd062fc818c1d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-ec5c956465fe0f7e725b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-d018297958d43527f657 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-84a24703942c09cbb365 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-b0a0299402252130c9a5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000j-7920000000-90fa1f4c2e84e3281510 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-5970000000-efe73c1220e05fe1e329 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.568748 predictedDarkChem Lite v0.1.0 [M-H]- 164.9823 predictedDeepCCS 1.0 (2019) [M+H]+ 159.702748 predictedDarkChem Lite v0.1.0 [M+H]+ 167.36284 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.567748 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.33151 predictedDeepCCS 1.0 (2019)
Drug created at April 03, 2019 15:54 / Updated at June 12, 2020 16:53