Octanoyl-Coenzyme A

Identification

Name

Octanoyl-Coenzyme A

Accession Number

DB02910

Description

Not Available

Type

Small Molecule

Groups

Experimental

Structure

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MOLSDFPDBSMILESInChI

Similar Structures

Structure for Octanoyl-Coenzyme A (DB02910)

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Weight

Average: 893.73
Monoisotopic: 893.219673435

Chemical Formula

C₂₉H₅₀N₇O₁₇P₃S

Synonyms

Not Available

Pharmacology

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Indication

Not Available

Contraindications & Blackbox Warnings

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Pharmacodynamics

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

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Toxicity

Not Available

Affected organisms

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

• Adenine Nucleotides
• Carbohydrates
• Coenzymes
• Enzymes and Coenzymes
• Glycosides
• Heterocyclic Compounds, Fused-Ring
• Nucleic Acids, Nucleotides, and Nucleosides
• Nucleotides
• Purine Nucleotides
• Purines
• Ribonucleotides
• Thioesters of coenzyme A

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 / Aminopyrimidines and derivatives / Monoalkyl phosphates / Imidolactams / N-acyl amines / N-substituted imidazoles / Heteroaromatic compounds / Tetrahydrofurans / Thioesters / Secondary alcohols / Secondary carboxylic acid amides / Carbothioic S-esters / Oxacyclic compounds / Sulfenyl compounds / Azacyclic compounds / Organopnictogen compounds / Primary amines / Hydrocarbon derivatives / Carbonyl compounds / Organic oxides

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Substituents

6-aminopurine / Alcohol / Alkyl phosphate / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Beta amino acid or derivatives / Carbonyl group / Carbothioic s-ester / Carboxamide group / Carboxylic acid derivative / Coenzyme a or derivatives / Fatty amide / Glycosyl compound / Heteroaromatic compound / Hydrocarbon derivative / Imidazole / Imidazopyrimidine / Imidolactam / Monoalkyl phosphate / Monosaccharide / Monosaccharide phosphate / N-acyl-amine / N-glycosyl compound / N-substituted imidazole / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic phosphoric acid derivative / Organic pyrophosphate / Organoheterocyclic compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound / Organosulfur compound / Oxacycle / Pentose monosaccharide / Pentose phosphate / Pentose-5-phosphate / Phosphoric acid ester / Primary amine / Purine / Purine ribonucleoside 3',5'-bisphosphate / Purine ribonucleoside bisphosphate / Purine ribonucleoside diphosphate / Pyrimidine / Ribonucleoside 3'-phosphate / Secondary alcohol / Secondary carboxylic acid amide / Sulfenyl compound / Tetrahydrofuran / Thiocarboxylic acid ester / Thiocarboxylic acid or derivatives

show 46 more

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

medium-chain fatty acyl-CoA (CHEBI:15533)

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

PubChem Compound

445344

PubChem Substance

46508781

ChemSpider

393007

ChEBI

15533

ZINC

ZINC000096014975

PDBe Ligand

CO8

PDB Entries

1egc / 1k39 / 1sg4 / 2dub / 3mde / 4a0s / 4q36 / 4zdc / 5v0p / 5yoa …

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Clinical Trials

Clinical Trials

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	3.47 mg/mL	ALOGPS
logP	0.45	ALOGPS
logP	-4.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	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	84.6 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

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
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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Details1. Enoyl-CoA hydratase, mitochondrial

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

1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
2. 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. [PubMed:17016423]
3. 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. [PubMed:10592235]

Details2. Enoyl-CoA delta isomerase 1, mitochondrial

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

1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
2. 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. [PubMed:17016423]

Details3. Medium-chain specific acyl-CoA dehydrogenase, mitochondrial

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

1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
2. 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. [PubMed:17016423]
3. 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. [PubMed:10592235]

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Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52