NAV

2-Tridecanoyloxy-Pentadecanoic Acid

Identification

Generic Name
2-Tridecanoyloxy-Pentadecanoic Acid
DrugBank Accession Number
DB01814
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 454.726
Monoisotopic: 454.402210216
Chemical Formula
C28H54O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFerrichrome-iron receptorNot AvailableEscherichia coli (strain K12)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acids and conjugates
Direct Parent
Long-chain fatty acids
Alternative Parents
Methyl-branched fatty acids / Fatty acid esters / Dicarboxylic acids and derivatives / Carboxylic acid esters / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Fatty acid ester / Hydrocarbon derivative / Long-chain fatty acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WLKQLKMXKFGMQI-SANMLTNESA-N
InChI
InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27(29)30)32-28(31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,29,30)/t26-/m0/s1
IUPAC Name
(3S)-3-(tridecanoyloxy)pentadecanoic acid
SMILES
[H][C@](CCCCCCCCCCCC)(CC(O)=O)OC(=O)CCCCCCCCCCCC

References

General References
Not Available
PubChem Compound
445571
PubChem Substance
46508782
ChemSpider
393176
ZINC
ZINC000014880077
PDBe Ligand
LIL
PDB Entries
1fcp / 2fcp

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 Solubility2.97e-05 mg/mLALOGPS
logP9.13ALOGPS
logP10.17Chemaxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.52Chemaxon
pKa (Strongest Basic)-7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area63.6 Å2Chemaxon
Rotatable Bond Count26Chemaxon
Refractivity133.79 m3·mol-1Chemaxon
Polarizability60.06 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8848
Blood Brain Barrier+0.9636
Caco-2 permeable+0.6178
P-glycoprotein substrateNon-substrate0.5282
P-glycoprotein inhibitor INon-inhibitor0.8652
P-glycoprotein inhibitor IINon-inhibitor0.597
Renal organic cation transporterNon-inhibitor0.9244
CYP450 2C9 substrateNon-substrate0.8448
CYP450 2D6 substrateNon-substrate0.8975
CYP450 3A4 substrateNon-substrate0.603
CYP450 1A2 substrateNon-inhibitor0.8114
CYP450 2C9 inhibitorNon-inhibitor0.8929
CYP450 2D6 inhibitorNon-inhibitor0.9311
CYP450 2C19 inhibitorNon-inhibitor0.9046
CYP450 3A4 inhibitorNon-inhibitor0.8429
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9374
Ames testNon AMES toxic0.9592
CarcinogenicityNon-carcinogens0.6402
BiodegradationReady biodegradable0.9104
Rat acute toxicity2.0526 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9398
hERG inhibition (predictor II)Non-inhibitor0.8638
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9373500000-1126fcda61655f90f283
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-2090500000-026677b03e81f6416b24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-7390300000-42eb18e58e0d7b904a4f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9340000000-3bf81ddd26fc8854981e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-06r6-8593000000-cde1e6dfdb2ff8ebd1dd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9521000000-4ff3d641c65ee8d2966e
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]-209.17006
predicted
DeepCCS 1.0 (2019)
[M+H]+211.52805
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.88014
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Ferrichrome-iron receptor
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Virion binding
Specific Function
This receptor binds the ferrichrome-iron ligand. It interacts with the TonB protein, which is responsible for energy coupling of the ferrichrome-promoted iron transport system. Acts as a receptor f...
Gene Name
fhuA
Uniprot ID
P06971
Uniprot Name
Ferrichrome-iron receptor
Molecular Weight
82181.75 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52