Identification
- Generic Name
- (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid
- DrugBank Accession Number
- DB07208
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid (DB07208)
- Weight
- Average: 310.4284
Monoisotopic: 310.214409448 - Chemical Formula
- C18H30O4
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPeroxisome proliferator-activated receptor gamma Not Available Humans - 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.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 lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Lineolic acids and derivatives
- Direct Parent
- Lineolic acids and derivatives
- Alternative Parents
- Long-chain fatty acids / Keto fatty acids / Hydroxy fatty acids / Unsaturated fatty acids / Secondary alcohols / Ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Hydrocarbon derivative / Hydroxy fatty acid / Keto fatty acid / Ketone
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- OJFOOCZBVPQYRS-PSDPTOBYSA-N
- InChI
- InChI=1S/C18H30O4/c1-2-3-4-5-6-7-11-16(19)13-10-14-17(20)12-8-9-15-18(21)22/h6-7,10,13,16,19H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10+/t16-/m0/s1
- IUPAC Name
- (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid
- SMILES
- [H][C@](O)(C\C=C/CCCCC)\C=C\CC(=O)CCCCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 46937060
- PubChem Substance
- 99443679
- ChemSpider
- 25056835
- ZINC
- ZINC000053682984
- PDBe Ligand
- 6OB
- PDB Entries
- 2vv4
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 0.0273 mg/mL ALOGPS logP 4.06 ALOGPS logP 4.01 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 4.49 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 90.68 m3·mol-1 Chemaxon Polarizability 36.44 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.959 Blood Brain Barrier + 0.8133 Caco-2 permeable + 0.6084 P-glycoprotein substrate Substrate 0.5531 P-glycoprotein inhibitor I Non-inhibitor 0.9528 P-glycoprotein inhibitor II Non-inhibitor 0.7293 Renal organic cation transporter Non-inhibitor 0.9348 CYP450 2C9 substrate Non-substrate 0.8099 CYP450 2D6 substrate Non-substrate 0.8904 CYP450 3A4 substrate Non-substrate 0.6157 CYP450 1A2 substrate Non-inhibitor 0.5 CYP450 2C9 inhibitor Non-inhibitor 0.9347 CYP450 2D6 inhibitor Non-inhibitor 0.9375 CYP450 2C19 inhibitor Non-inhibitor 0.9479 CYP450 3A4 inhibitor Non-inhibitor 0.8423 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9571 Ames test Non AMES toxic 0.9713 Carcinogenicity Non-carcinogens 0.7931 Biodegradation Ready biodegradable 0.9031 Rat acute toxicity 1.9066 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9255 hERG inhibition (predictor II) Non-inhibitor 0.8844
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Nuclear receptor that binds peroxisome proliferators such as hypolipidemic drugs and fatty acids. Once activated by a ligand, the nuclear receptor binds to DNA specific PPAR response elements (PPRE...
- Gene Name
- PPARG
- Uniprot ID
- P37231
- Uniprot Name
- Peroxisome proliferator-activated receptor gamma
- Molecular Weight
- 57619.58 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]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52