Identification
- Generic Name
- Tricosanoic acid
- DrugBank Accession Number
- DB03500
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Tricosanoic acid (DB03500)
- Weight
- Average: 354.6101
Monoisotopic: 354.349780716 - Chemical Formula
- C23H46O2
- Synonyms
- n-Tricosanoic acid
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism ULipase 3 Not Available Yeast - 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Very long-chain fatty acids
- Alternative Parents
- 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 / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide / Organic oxygen compound / Organooxygen compound / Straight chain fatty acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- very long-chain fatty acid, straight-chain saturated fatty acid (CHEBI:42394) / Straight chain fatty acids (LMFA01010023)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- MUC9A0MS6V
- CAS number
- 2433-96-7
- InChI Key
- XEZVDURJDFGERA-UHFFFAOYSA-N
- InChI
- InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
- IUPAC Name
- tricosanoic acid
- SMILES
- CCCCCCCCCCCCCCCCCCCCCCC(O)=O
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0001160
- PubChem Compound
- 17085
- PubChem Substance
- 46507803
- ChemSpider
- 16170
- ChEBI
- 42394
- ChEMBL
- CHEMBL1173462
- ZINC
- ZINC000006920379
- PDBe Ligand
- F23
- Wikipedia
- Tricosylic_acid
- PDB Entries
- 1llf / 7xhu
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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 2.57e-05 mg/mL ALOGPS logP 9.39 ALOGPS logP 9.37 Chemaxon logS -7.1 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 21 Chemaxon Refractivity 109.29 m3·mol-1 Chemaxon Polarizability 49.4 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 + 0.9888 Blood Brain Barrier + 0.9488 Caco-2 permeable + 0.8326 P-glycoprotein substrate Non-substrate 0.6321 P-glycoprotein inhibitor I Non-inhibitor 0.9598 P-glycoprotein inhibitor II Non-inhibitor 0.9277 Renal organic cation transporter Non-inhibitor 0.9266 CYP450 2C9 substrate Non-substrate 0.7886 CYP450 2D6 substrate Non-substrate 0.8956 CYP450 3A4 substrate Non-substrate 0.6982 CYP450 1A2 substrate Inhibitor 0.8326 CYP450 2C9 inhibitor Non-inhibitor 0.8808 CYP450 2D6 inhibitor Non-inhibitor 0.9554 CYP450 2C19 inhibitor Non-inhibitor 0.9578 CYP450 3A4 inhibitor Non-inhibitor 0.9484 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9647 Ames test Non AMES toxic 0.9865 Carcinogenicity Non-carcinogens 0.6452 Biodegradation Ready biodegradable 0.8795 Rat acute toxicity 1.3275 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9322 hERG inhibition (predictor II) Non-inhibitor 0.8868
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 240.0204004 predictedDarkChem Lite v0.1.0 [M-H]- 239.7306004 predictedDarkChem Lite v0.1.0 [M-H]- 239.5120004 predictedDarkChem Lite v0.1.0 [M-H]- 186.28749 predictedDeepCCS 1.0 (2019) [M+H]+ 190.30716 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.12222 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Yeast
- Pharmacological action
- Unknown
- General Function
- Triglyceride lipase activity
- Specific Function
- Not Available
- Gene Name
- LIP3
- Uniprot ID
- P32947
- Uniprot Name
- Lipase 3
- Molecular Weight
- 58754.18 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52