Identification
- Generic Name
- Octanoyl-Coenzyme A
- DrugBank Accession Number
- DB02910
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Octanoyl-Coenzyme A (DB02910)
- Weight
- Average: 893.73
Monoisotopic: 893.219673435 - Chemical Formula
- C29H50N7O17P3S
- 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
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Not Available
- Mechanism of action
Target Actions Organism UEnoyl-CoA hydratase, mitochondrial Not Available Humans UEnoyl-CoA delta isomerase 1, mitochondrial Not Available Humans UMedium-chain specific acyl-CoA dehydrogenase, mitochondrial 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. 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acyl thioesters
- Direct Parent
- 2,3,4-saturated fatty acyl CoAs
- Alternative Parents
- Medium-chain fatty acyl CoAs / Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates show 19 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives show 46 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- medium-chain fatty acyl-CoA (CHEBI:15533)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KQMZYOXOBSXMII-CECATXLMSA-N
- InChI
- InChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
References
- General References
- Not Available
- External Links
- PDB Entries
- 1egc / 1k39 / 1sg4 / 2dub / 3mde / 4a0s / 4q36 / 4zdc / 5v0p / 5yoa … show 8 more
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 3.47 mg/mL ALOGPS logP 0.45 ALOGPS logP -3.1 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 363.63 Å2 Chemaxon Rotatable Bond Count 26 Chemaxon Refractivity 199.84 m3·mol-1 Chemaxon Polarizability 85.12 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8417 Blood Brain Barrier - 0.8345 Caco-2 permeable - 0.6872 P-glycoprotein substrate Substrate 0.8244 P-glycoprotein inhibitor I Non-inhibitor 0.6291 P-glycoprotein inhibitor II Non-inhibitor 0.9712 Renal organic cation transporter Non-inhibitor 0.9671 CYP450 2C9 substrate Non-substrate 0.7881 CYP450 2D6 substrate Non-substrate 0.799 CYP450 3A4 substrate Substrate 0.5802 CYP450 1A2 substrate Non-inhibitor 0.7998 CYP450 2C9 inhibitor Non-inhibitor 0.756 CYP450 2D6 inhibitor Non-inhibitor 0.8244 CYP450 2C19 inhibitor Non-inhibitor 0.734 CYP450 3A4 inhibitor Non-inhibitor 0.6679 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9108 Ames test Non AMES toxic 0.6223 Carcinogenicity Non-carcinogens 0.7947 Biodegradation Not ready biodegradable 0.9932 Rat acute toxicity 2.7032 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9749 hERG inhibition (predictor II) Non-inhibitor 0.5476
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 224.27515 predictedDeepCCS 1.0 (2019) [M+H]+ 225.92827 predictedDeepCCS 1.0 (2019) [M+Na]+ 232.33838 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Enoyl-coa hydratase activity
- Specific Function
- Straight-chain enoyl-CoA thioesters from C4 up to at least C16 are processed, although with decreasing catalytic rate.
- Gene Name
- ECHS1
- Uniprot ID
- P30084
- Uniprot Name
- Enoyl-CoA hydratase, mitochondrial
- Molecular Weight
- 31387.085 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Intramolecular oxidoreductase activity
- Specific Function
- Able to isomerize both 3-cis and 3-trans double bonds into the 2-trans form in a range of enoyl-CoA species.
- Gene Name
- ECI1
- Uniprot ID
- P42126
- Uniprot Name
- Enoyl-CoA delta isomerase 1, mitochondrial
- Molecular Weight
- 32815.635 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity, acting on the ch-ch group of donors, with a flavin as acceptor
- Specific Function
- Acyl-CoA dehydrogenase specific for acyl chain lengths of 4 to 16 that catalyzes the initial step of fatty acid beta-oxidation. Utilizes the electron transfer flavoprotein (ETF) as an electron acce...
- Gene Name
- ACADM
- Uniprot ID
- P11310
- Uniprot Name
- Medium-chain specific acyl-CoA dehydrogenase, mitochondrial
- Molecular Weight
- 46587.98 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