3,6,9,12,15-PENTAOXATRICOSAN-1-OL

Identification

Name
3,6,9,12,15-PENTAOXATRICOSAN-1-OL
Accession Number
DB08249
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 350.4907
Monoisotopic: 350.266838948
Chemical Formula
C18H38O6
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UDihydroorotate dehydrogenase (quinone), mitochondrialNot AvailableHumans
UFatty acid oxidation complex subunit alphaNot AvailablePseudomonas fragi
U3-ketoacyl-CoA thiolaseNot AvailablePseudomonas fragi
UFerripyoverdine receptorNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Polyethylene glycols
Alternative Parents
Primary alcohols / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Polyethylene glycol / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
85FR004F9B
CAS number
Not Available
InChI Key
MJELOWOAIAAUJT-UHFFFAOYSA-N
InChI
InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3
IUPAC Name
3,6,9,12,15-pentaoxatricosan-1-ol
SMILES
CCCCCCCCOCCOCCOCCOCCOCCO

References

General References
Not Available
PubChem Compound
159866
PubChem Substance
99444720
ChemSpider
140555
ZINC
ZINC000016051619
PDBe Ligand
N8E
PDB Entries
1tv5 / 1wdk / 1wdl / 2o5p / 2w16 / 2w6t / 2w6u / 2w75 / 2w76 / 2w77
show 3 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00858 mg/mLALOGPS
logP2.43ALOGPS
logP2.35ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.38 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity95.76 m3·mol-1ChemAxon
Polarizability44.31 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9772
Blood Brain Barrier+0.9014
Caco-2 permeable+0.5845
P-glycoprotein substrateSubstrate0.592
P-glycoprotein inhibitor INon-inhibitor0.7049
P-glycoprotein inhibitor IINon-inhibitor0.7792
Renal organic cation transporterNon-inhibitor0.8692
CYP450 2C9 substrateNon-substrate0.811
CYP450 2D6 substrateNon-substrate0.8399
CYP450 3A4 substrateNon-substrate0.656
CYP450 1A2 substrateNon-inhibitor0.8827
CYP450 2C9 inhibitorNon-inhibitor0.9012
CYP450 2D6 inhibitorNon-inhibitor0.9422
CYP450 2C19 inhibitorNon-inhibitor0.8825
CYP450 3A4 inhibitorNon-inhibitor0.86
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9575
Ames testNon AMES toxic0.9517
CarcinogenicityNon-carcinogens0.6604
BiodegradationReady biodegradable0.8465
Rat acute toxicity1.7143 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8785
hERG inhibition (predictor II)Non-inhibitor0.6575
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquinone binding
Specific Function
Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
Gene Name
DHODH
Uniprot ID
Q02127
Uniprot Name
Dihydroorotate dehydrogenase (quinone), mitochondrial
Molecular Weight
42866.93 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Pseudomonas fragi
Pharmacological action
Unknown
General Function
Enoyl-coa hydratase activity
Specific Function
Involved in the aerobic and anaerobic degradation of long-chain fatty acids via beta-oxidation cycle. Catalyzes the formation of 3-oxoacyl-CoA from enoyl-CoA via L-3-hydroxyacyl-CoA. It can also us...
Gene Name
fadB
Uniprot ID
P28793
Uniprot Name
Fatty acid oxidation complex subunit alpha
Molecular Weight
77136.7 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Pseudomonas fragi
Pharmacological action
Unknown
General Function
Acetyl-coa c-acyltransferase activity
Specific Function
Catalyzes the final step of fatty acid oxidation in which acetyl-CoA is released and the CoA ester of a fatty acid two carbons shorter is formed.
Gene Name
fadA
Uniprot ID
P28790
Uniprot Name
3-ketoacyl-CoA thiolase
Molecular Weight
41605.72 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]
Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Receptor activity
Specific Function
Receptor for the siderophore ferripyoverdine.
Gene Name
fpvA
Uniprot ID
P48632
Uniprot Name
Ferripyoverdine receptor
Molecular Weight
91166.46 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 21:30 / Updated on June 12, 2020 16:52