Octacosanol

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

Identification

Name
Octacosanol
Accession Number
DB11220
Type
Small Molecule
Groups
Nutraceutical
Description

1-octacosanol is a straight-chain aliphatic 28-carbon primary fatty alcohol that is used as a nutritional supplement. This high–molecular-weight organic compound is the main component of a natural product wax extracted from plants [1]. 1-octacosanol is reported to possess cholesterol-lowering effects, antiaggregatory properties, cytoprotective use, and ergogenic properties [1]. It has been studied as a potential therapeutic agent for the treatment of Parkinson's disease.

Structure
Thumb
Synonyms
  • cluytyl alcohol
  • montanyl alcohol
  • n-octacosanol
  • Octacosanol
  • Octacosyl alcohol
External IDs
NSC-10770
Categories
Not Available
UNII
81I2215OVK
CAS number
557-61-9
Weight
Average: 410.7595
Monoisotopic: 410.448766478
Chemical Formula
C28H58O
InChI Key
CNNRPFQICPFDPO-UHFFFAOYSA-N
InChI
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
IUPAC Name
octacosan-1-ol
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
  1. Taylor JC, Rapport L, Lockwood GB: Octacosanol in human health. Nutrition. 2003 Feb;19(2):192-5. [PubMed:12591561]
External Links
Human Metabolome Database
HMDB34380
KEGG Compound
C08387
PubChem Compound
68406
PubChem Substance
347827945
ChemSpider
61689
ChEBI
28243
ChEMBL
CHEMBL1951714
HET
O8N
PDB Entries
5tvi

Clinical Trials

Clinical Trials
Not Available

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 Solubility1.25e-05 mg/mLALOGPS
logP10.25ALOGPS
logP11.47ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count26ChemAxon
Refractivity132.56 m3·mol-1ChemAxon
Polarizability60.17 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Mass Spectrum (Electron Ionization)MSsplash10-0a5c-9200000000-d4468fe1021d0799c6d5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0019600000-845b2a7dd4bb712ef7b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-3459200000-7d4ea0ce8ec306880a4f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-5964000000-dfc15a4fc90a524158ff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0003900000-79a6dbdbe8e2769811a8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1009800000-b1f2b2bd96e29dc484ea
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-8559000000-718f819a53882d7149b4
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty alcohols
Direct Parent
Fatty alcohols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Fatty alcohol / Organic oxygen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
long-chain primary fatty alcohol, fatty alcohol 28:0 (CHEBI:28243) / Fatty alcohols (LMFA05000003) / a long-chain alcohol, a primary alcohol, a fatty alcohol (CPD-7872)

Drug created on December 03, 2015 09:51 / Updated on November 09, 2017 04:52