11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
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Identification
- Generic Name
- 11-TRANS-13-TRANS-15-CIS-OCTADECATRIENOIC ACID
- DrugBank Accession Number
- DB04747
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 278.4296
Monoisotopic: 278.224580204 - Chemical Formula
- C18H30O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- 11,13,15-octadecatrienoic acid (CHEBI:44602) / Unsaturated fatty acids (LMFA01030777)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZSXWVPXJLXTOQQ-ZRGCPWHVSA-N
- InChI
- InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-8H,2,9-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+
- IUPAC Name
- (11E,13E,15Z)-octadeca-11,13,15-trienoic acid
- SMILES
- CC\C=C/C=C/C=C/CCCCCCCCCC(O)=O
References
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 0.000233 mg/mL ALOGPS logP 6.66 ALOGPS logP 6.06 Chemaxon logS -6.1 ALOGPS pKa (Strongest Acidic) 4.95 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 13 Chemaxon Refractivity 89.64 m3·mol-1 Chemaxon Polarizability 36.18 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 + 0.9925 Blood Brain Barrier + 0.9097 Caco-2 permeable + 0.7353 P-glycoprotein substrate Non-substrate 0.6781 P-glycoprotein inhibitor I Non-inhibitor 0.9582 P-glycoprotein inhibitor II Non-inhibitor 0.9338 Renal organic cation transporter Non-inhibitor 0.9347 CYP450 2C9 substrate Non-substrate 0.7633 CYP450 2D6 substrate Non-substrate 0.9113 CYP450 3A4 substrate Non-substrate 0.7165 CYP450 1A2 substrate Inhibitor 0.6551 CYP450 2C9 inhibitor Non-inhibitor 0.8463 CYP450 2D6 inhibitor Non-inhibitor 0.9619 CYP450 2C19 inhibitor Non-inhibitor 0.9559 CYP450 3A4 inhibitor Non-inhibitor 0.9518 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9451 Ames test Non AMES toxic 0.822 Carcinogenicity Non-carcinogens 0.6478 Biodegradation Ready biodegradable 0.767 Rat acute toxicity 1.4895 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8772 hERG inhibition (predictor II) Non-inhibitor 0.9577
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-2940000000-b422c026fa3897097c66 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01y6-3960000000-e35e2c8bb35bff43c9ce Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0190000000-1ee776ceb465bbf05254 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1190000000-82dc0e2d08282692d5a6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05o0-4910000000-9d4ccc00d4550b729131 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kg-3910000000-99d59752f4f47aea2ec8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00pl-9500000000-c666371ad9e2c3f73022 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]- 171.81033 predictedDeepCCS 1.0 (2019) [M+H]+ 174.16833 predictedDeepCCS 1.0 (2019) [M+Na]+ 181.04741 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative aminooxidase
- 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