Levoverbenone

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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
ChemSpider
83838
ChEBI
78316
ChEMBL
CHEMBL2426701
ZINC
ZINC000000967601
Wikipedia
Levoverbenone

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 Solubility3.84 mg/mLALOGPS
logP2.3ALOGPS
logP2.24Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.84Chemaxon
pKa (Strongest Basic)-4.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity45.37 m3·mol-1Chemaxon
Polarizability17.37 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-b34fa10af110d8d44b1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-3d7332fa5fa0d8def919
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-34623a805f432214756f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-98e05721b48a3ddb3058
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-a11081cfed7311db931e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0900000000-095e0f94dd590aeadbdf
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]-133.5289015
predicted
DarkChem Lite v0.1.0
[M-H]-133.5483015
predicted
DarkChem Lite v0.1.0
[M-H]-133.6121015
predicted
DarkChem Lite v0.1.0
[M-H]-139.34038
predicted
DeepCCS 1.0 (2019)
[M+H]+134.1816015
predicted
DarkChem Lite v0.1.0
[M+H]+134.1293015
predicted
DarkChem Lite v0.1.0
[M+H]+134.2939015
predicted
DarkChem Lite v0.1.0
[M+H]+141.73586
predicted
DeepCCS 1.0 (2019)
[M+Na]+133.6983015
predicted
DarkChem Lite v0.1.0
[M+Na]+133.7996015
predicted
DarkChem Lite v0.1.0
[M+Na]+147.64839
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:41 / Updated at June 12, 2020 16:53