Levoverbenone
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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
- Levoverbenone
- DrugBank Accession Number
- DB13391
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 150.221
Monoisotopic: 150.104465071 - Chemical Formula
- C10H14O
- Synonyms
- Not Available
- External IDs
- NSC-6831
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
- ATC Codes
- R05CA11 — Levoverbenone
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- Sub Class
- Monoterpenoids
- Direct Parent
- Bicyclic monoterpenoids
- Alternative Parents
- Cyclohexenones / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homopolycyclic compound / Bicyclic monoterpenoid / Carbonyl group / Cyclohexenone / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound / Pinane monoterpenoid
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one (CHEBI:78316)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 2XP0J7754U
- CAS number
- 1196-01-6
- InChI Key
- DCSCXTJOXBUFGB-JGVFFNPUSA-N
- InChI
- InChI=1S/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m0/s1
- IUPAC Name
- (1S,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one
- SMILES
- [H][C@]12C[C@]([H])(C(=O)C=C1C)C2(C)C
References
- General References
- Not Available
- External Links
- ChemSpider
- 83838
- ChEBI
- 78316
- ChEMBL
- CHEMBL2426701
- ZINC
- ZINC000000967601
- Wikipedia
- Levoverbenone
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 3.84 mg/mL ALOGPS logP 2.3 ALOGPS logP 2.24 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 19.84 Chemaxon pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 17.07 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 45.37 m3·mol-1 Chemaxon Polarizability 17.37 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No 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 MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-b34fa10af110d8d44b1f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-3d7332fa5fa0d8def919 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-34623a805f432214756f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-98e05721b48a3ddb3058 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-a11081cfed7311db931e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014r-0900000000-095e0f94dd590aeadbdf 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]- 133.5289015 predictedDarkChem Lite v0.1.0 [M-H]- 133.5483015 predictedDarkChem Lite v0.1.0 [M-H]- 133.6121015 predictedDarkChem Lite v0.1.0 [M-H]- 139.34038 predictedDeepCCS 1.0 (2019) [M+H]+ 134.1816015 predictedDarkChem Lite v0.1.0 [M+H]+ 134.1293015 predictedDarkChem Lite v0.1.0 [M+H]+ 134.2939015 predictedDarkChem Lite v0.1.0 [M+H]+ 141.73586 predictedDeepCCS 1.0 (2019) [M+Na]+ 133.6983015 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.7996015 predictedDarkChem Lite v0.1.0 [M+Na]+ 147.64839 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:41 / Updated at June 12, 2020 16:53