Caryophyllene

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

Identification

Generic Name
Caryophyllene
DrugBank Accession Number
DB16854
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 204.357
Monoisotopic: 204.187800773
Chemical Formula
C15H24
Synonyms
  • Beta-Caryophyllene
  • β-Caryophyllene
External IDs
  • FEMA NO. 2252
  • NSC-11906

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
NRY8I0KNIR
CAS number
87-44-5
InChI Key
NPNUFJAVOOONJE-FLFDDASRSA-N
InChI
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6-/t13-,14-/m1/s1
IUPAC Name
(1R,4Z,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
SMILES
[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C/CCC2=C

References

General References
Not Available
Human Metabolome Database
HMDB0061779
KEGG Compound
C09691
ChemSpider
4444855
RxNav
1368148
ChEBI
5993
ChEMBL
CHEMBL448700
ZINC
ZINC000030726969
Wikipedia
Caryophyllene

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Not Yet RecruitingTreatmentNeck Pain1
1CompletedOtherBack Pain Lower Back / Chronic Pain1
1RecruitingBasic SciencePain / Substance Abuse1
1, 2WithdrawnOtherBeta-Caryophyllene1

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 Solubility0.00301 mg/mLALOGPS
logP5.35ALOGPS
logP4.52Chemaxon
logS-4.8ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity67.45 m3·mol-1Chemaxon
Polarizability25.95 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, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-5d01be5abbc349ae03c4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-0790000000-807cd70bfc306e2d403c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-767b0a4169c7389dd888
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-d0486dc5667184c01783
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0290000000-3ee1b881c506084169bf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-338b6eb2bf33fe89f0a2
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]-151.9602681
predicted
DarkChem Lite v0.1.0
[M-H]-152.0020681
predicted
DarkChem Lite v0.1.0
[M-H]-154.27168
predicted
DeepCCS 1.0 (2019)
[M+H]+156.66725
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.97249
predicted
DeepCCS 1.0 (2019)

Drug created at July 25, 2022 17:17 / Updated at December 01, 2022 11:31