Identification
- Generic Name
- (10E,12Z)-octadecadienoic acid
- DrugBank Accession Number
- DB04746
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (10E,12Z)-octadecadienoic acid (DB04746)
- Weight
- Average: 280.4455
Monoisotopic: 280.240230268 - Chemical Formula
- C18H32O2
- Synonyms
- (10E,12Z)-octadeca-10,12-dienoic acid
- (E,Z)-octadeca-10,12-dienoic acid
- 10-trans-12-cis-CLA
- 10-trans-12-cis-conjugated linoleic acid
- 10-trans-12-cis-linoleic acid
- 10-trans-12-cis-octadecadienoic acid
- 10,12-trans,cis-octadecanoic acid
- C18:2, n-6,8 cis,trans
Pharmacology
- Indication
Not Available
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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 UPutative aminooxidase Not Available Propionibacterium acnes - 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 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 / Unsaturated fatty acids / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Hydrocarbon derivative / Long-chain fatty acid / Monocarboxylic acid or derivatives / Octadecanoid / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- octadeca-10,12-dienoic acid (CHEBI:44526) / Unsaturated fatty acids (LMFA01030125)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- N151ZM4M27
- CAS number
- 2420-56-6
- InChI Key
- GKJZMAHZJGSBKD-NMMTYZSQSA-N
- InChI
- InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-9H,2-5,10-17H2,1H3,(H,19,20)/b7-6-,9-8+
- IUPAC Name
- (10E,12Z)-octadeca-10,12-dienoic acid
- SMILES
- CCCCC\C=C/C=C/CCCCCCCCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5282800
- PubChem Substance
- 46507143
- ChemSpider
- 4445927
- BindingDB
- 50394662
- ChEBI
- 44526
- ChEMBL
- CHEMBL1093743
- ZINC
- ZINC000012504490
- PDBe Ligand
- ODD
- PDB Entries
- 2bab
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 0.000149 mg/mL ALOGPS logP 7.1 ALOGPS logP 6.42 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) 5.02 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 14 Chemaxon Refractivity 88.52 m3·mol-1 Chemaxon Polarizability 36.57 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9945 Blood Brain Barrier + 0.9539 Caco-2 permeable + 0.8371 P-glycoprotein substrate Non-substrate 0.5962 P-glycoprotein inhibitor I Non-inhibitor 0.9487 P-glycoprotein inhibitor II Non-inhibitor 0.8964 Renal organic cation transporter Non-inhibitor 0.9272 CYP450 2C9 substrate Non-substrate 0.7643 CYP450 2D6 substrate Non-substrate 0.8954 CYP450 3A4 substrate Non-substrate 0.6678 CYP450 1A2 substrate Inhibitor 0.9107 CYP450 2C9 inhibitor Non-inhibitor 0.8972 CYP450 2D6 inhibitor Non-inhibitor 0.9545 CYP450 2C19 inhibitor Non-inhibitor 0.9467 CYP450 3A4 inhibitor Non-inhibitor 0.9295 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9349 Ames test Non AMES toxic 0.9674 Carcinogenicity Non-carcinogens 0.6568 Biodegradation Ready biodegradable 0.811 Rat acute toxicity 1.3991 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9133 hERG inhibition (predictor II) Non-inhibitor 0.9103
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.2007395 predictedDarkChem Lite v0.1.0 [M-H]- 207.9782395 predictedDarkChem Lite v0.1.0 [M-H]- 173.64366 predictedDeepCCS 1.0 (2019) [M+H]+ 177.55405 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.36913 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Propionibacterium acnes
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q6A8X5
- Uniprot Name
- Putative aminooxidase
- Molecular Weight
- 49020.745 Da
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52