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Bornyl acetate

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

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Identification

Generic Name
Bornyl acetate
DrugBank Accession Number
DB14665
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 196.286
Monoisotopic: 196.146329884
Chemical Formula
C12H20O2
Synonyms
  • Bornyl acetate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 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
Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homopolycyclic compound / Bicyclic monoterpenoid / Bornane monoterpenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
213431586X
CAS number
76-49-3
InChI Key
KGEKLUUHTZCSIP-HOSYDEDBSA-N
InChI
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m0/s1
IUPAC Name
(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
SMILES
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C

References

General References
Not Available
ChemSpider
83962
ChEMBL
CHEMBL3186761
ZINC
ZINC000000388663
Wikipedia
Bornyl_acetate

Clinical Trials

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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 Solubility0.0601 mg/mLALOGPS
logP3.5ALOGPS
logP2.43Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area26.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity54.47 m3·mol-1Chemaxon
Polarizability22.59 Å3Chemaxon
Number of Rings2Chemaxon
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-1900000000-13073919e6116029a45c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-fa62bedec37498ae13b0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-5ad4665c026b85dd2a59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9200000000-3ae95f1598768bd6650c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-588ee6697087d4260422
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9200000000-235ec3d9754209cf4efb
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]-147.5979215
predicted
DarkChem Lite v0.1.0
[M-H]-147.9375215
predicted
DarkChem Lite v0.1.0
[M-H]-147.5568215
predicted
DarkChem Lite v0.1.0
[M-H]-147.2527
predicted
DeepCCS 1.0 (2019)
[M+H]+148.6197215
predicted
DarkChem Lite v0.1.0
[M+H]+148.6793215
predicted
DarkChem Lite v0.1.0
[M+H]+147.3465215
predicted
DarkChem Lite v0.1.0
[M+H]+149.64838
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.1262215
predicted
DarkChem Lite v0.1.0
[M+Na]+148.2913215
predicted
DarkChem Lite v0.1.0
[M+Na]+147.6158215
predicted
DarkChem Lite v0.1.0
[M+Na]+155.5609
predicted
DeepCCS 1.0 (2019)

Drug created at September 03, 2018 16:32 / Updated at February 21, 2021 18:54