Identification
- Generic Name
- 3-Oxo-Pentadecanoic Acid
- DrugBank Accession Number
- DB04039
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-Oxo-Pentadecanoic Acid (DB04039)
- Weight
- Average: 256.381
Monoisotopic: 256.203844762 - Chemical Formula
- C15H28O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UVitamin B12 transporter BtuB Not Available Escherichia coli (strain K12) UColicin-E3 Not Available Escherichia coli UFerrichrome-iron receptor Not Available Escherichia 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
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
- 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 / Keto fatty acids / Beta-keto acids and derivatives / Beta-hydroxy ketones / 1,3-dicarbonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Beta-hydroxy ketone / Beta-keto acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Keto acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Oxo fatty acids (LMFA01060103)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CJTNJZWHYGHVCD-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18/h2-13H2,1H3,(H,17,18)
- IUPAC Name
- 3-oxopentadecanoic acid
- SMILES
- CCCCCCCCCCCCC(=O)CC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4476947
- PubChem Substance
- 46507658
- ChemSpider
- 3675092
- ZINC
- ZINC000014881012
- PDBe Ligand
- LIM
- PDB Entries
- 1fcp / 1ujw / 2fcp
Clinical Trials
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
Property Value Source Water Solubility 0.00211 mg/mL ALOGPS logP 5.06 ALOGPS logP 5.14 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.44 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 54.37 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 73.18 m3·mol-1 Chemaxon Polarizability 31.76 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9797 Blood Brain Barrier + 0.947 Caco-2 permeable + 0.6888 P-glycoprotein substrate Non-substrate 0.5848 P-glycoprotein inhibitor I Non-inhibitor 0.9272 P-glycoprotein inhibitor II Non-inhibitor 0.8506 Renal organic cation transporter Non-inhibitor 0.9201 CYP450 2C9 substrate Non-substrate 0.8066 CYP450 2D6 substrate Non-substrate 0.8909 CYP450 3A4 substrate Non-substrate 0.692 CYP450 1A2 substrate Non-inhibitor 0.6309 CYP450 2C9 inhibitor Non-inhibitor 0.9118 CYP450 2D6 inhibitor Non-inhibitor 0.9396 CYP450 2C19 inhibitor Non-inhibitor 0.9318 CYP450 3A4 inhibitor Non-inhibitor 0.9187 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9689 Ames test Non AMES toxic 0.9688 Carcinogenicity Non-carcinogens 0.6349 Biodegradation Ready biodegradable 0.9072 Rat acute toxicity 1.8230 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9151 hERG inhibition (predictor II) Non-inhibitor 0.8971
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-9300000000-9f60243375b1490caf9b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0abi-9840000000-130085d268604724752d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-6090000000-cef8d7eeb0e1db31392c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9030000000-d56dd7c1393cd24e4832 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05gj-9300000000-8903f14afb9fc99462bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9300000000-3e5e219e22e7500a4012 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5c-9000000000-e6f7bdf1c68c980a1f3b 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]- 162.57956 predictedDeepCCS 1.0 (2019) [M+H]+ 166.60124 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.85713 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Receptor activity
- Specific Function
- Involved in the active translocation of vitamin B12 (cyanocobalamin) across the outer membrane to the periplasmic space. It derives its energy for transport by interacting with the trans-periplasmi...
- Gene Name
- btuB
- Uniprot ID
- P06129
- Uniprot Name
- Vitamin B12 transporter BtuB
- Molecular Weight
- 68406.715 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Escherichia coli
- Pharmacological action
- Unknown
- General Function
- Rna binding
- Specific Function
- Inactivates ribosomes by hydrolyzing 16S RNA in 30S ribosomes at a specific site.Colicins are polypeptide toxins produced by and active against E.coli and closely related bacteria.
- Gene Name
- ceaC
- Uniprot ID
- P00646
- Uniprot Name
- Colicin-E3
- Molecular Weight
- 57962.76 Da
References
- 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. [Article]
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52