Caryophyllene
Star0
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
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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
- 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
- External Links
- Human Metabolome Database
- HMDB0061779
- KEGG Compound
- C09691
- ChemSpider
- 4444855
- 1368148
- ChEBI
- 5993
- ChEMBL
- CHEMBL448700
- ZINC
- ZINC000030726969
- Wikipedia
- Caryophyllene
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Not Yet Recruiting Treatment Neck Pain 1 1 Completed Other Back Pain Lower Back / Chronic Pain 1 1 Recruiting Basic Science Pain / Substance Abuse 1 1, 2 Withdrawn Other Beta-Caryophyllene 1
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 0.00301 mg/mL ALOGPS logP 5.35 ALOGPS logP 4.52 Chemaxon logS -4.8 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 67.45 m3·mol-1 Chemaxon Polarizability 25.95 Å3 Chemaxon Number of Rings 2 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 MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-5d01be5abbc349ae03c4 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4j-0790000000-807cd70bfc306e2d403c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-767b0a4169c7389dd888 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9100000000-d0486dc5667184c01783 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0290000000-3ee1b881c506084169bf Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-338b6eb2bf33fe89f0a2 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]- 151.9602681 predictedDarkChem Lite v0.1.0 [M-H]- 152.0020681 predictedDarkChem Lite v0.1.0 [M-H]- 154.27168 predictedDeepCCS 1.0 (2019) [M+H]+ 156.66725 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.97249 predictedDeepCCS 1.0 (2019)
Drug created at July 25, 2022 17:17 / Updated at December 01, 2022 11:31