Propanoyl-CoA

Identification

Name
Propanoyl-CoA
Accession Number
DB02912  (EXPT00059)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • propanoyl-coenzyme A
  • Propionyl coenzyme A
  • Propionyl-CoA
  • Propionyl-coenzyme A
  • S-propanoyl-CoA
  • S-propanoyl-coenzyme A
  • S-Propionyl-coenzym-A
  • S-Propionylcoenzyme A
Categories
Not Available
UNII
H7HQA57V5H
CAS number
317-66-8
Weight
Average: 823.597
Monoisotopic: 823.141423115
Chemical Formula
C24H40N7O17P3S
InChI Key
QAQREVBBADEHPA-IEXPHMLFSA-N
InChI
InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/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-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
SMILES
CCC(=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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPropionyl-CoA carboxylase complex B subunitNot AvailableStreptomyces coelicolor
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C00100
PubChem Compound
92753
PubChem Substance
46506742
ChemSpider
83731
ChEBI
15539
HET
1VU
Wikipedia
Propionyl-CoA
PDB Entries
1xny / 4l80 / 4l9y / 4mzq / 5h84 / 5jfm / 5jfn / 5lkx / 5vxo / 5wci
show 1 more

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility4.27 mg/mLALOGPS
logP-0.31ALOGPS
logP-6.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)0.83ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area363.63 Å2ChemAxon
Rotatable Bond Count21ChemAxon
Refractivity176.83 m3·mol-1ChemAxon
Polarizability73.8 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9248
Blood Brain Barrier-0.8635
Caco-2 permeable-0.6622
P-glycoprotein substrateSubstrate0.7922
P-glycoprotein inhibitor INon-inhibitor0.7153
P-glycoprotein inhibitor IINon-inhibitor0.8853
Renal organic cation transporterNon-inhibitor0.9537
CYP450 2C9 substrateNon-substrate0.8151
CYP450 2D6 substrateNon-substrate0.8031
CYP450 3A4 substrateSubstrate0.5946
CYP450 1A2 substrateNon-inhibitor0.7725
CYP450 2C9 inhibitorNon-inhibitor0.7774
CYP450 2D6 inhibitorNon-inhibitor0.8399
CYP450 2C19 inhibitorNon-inhibitor0.7134
CYP450 3A4 inhibitorNon-inhibitor0.718
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9557
Ames testNon AMES toxic0.5908
CarcinogenicityNon-carcinogens0.7801
BiodegradationNot ready biodegradable0.9107
Rat acute toxicity2.7297 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9758
hERG inhibition (predictor II)Non-inhibitor0.5077
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-1901000220-8d8b91979e9c40176540
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0912000000-7c91e2c2f2f0d7b4a3ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-2901000000-4311d5cc2b23055e1e3e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a7i-9830230550-4bec7e3f4052a0f39eef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-4910100000-d7281a44fcd4120a6bcd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-057i-6900100000-19dd2ec65951d55b39f7

Taxonomy

Description
This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acyl thioesters
Direct Parent
Acyl CoAs
Alternative Parents
Coenzyme A and derivatives / Purine ribonucleoside diphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates
show 18 more
Substituents
Coenzyme a or derivatives / Purine ribonucleoside 3',5'-bisphosphate / Purine ribonucleoside bisphosphate / Purine ribonucleoside diphosphate / Ribonucleoside 3'-phosphate / Pentose phosphate / Pentose-5-phosphate / Glycosyl compound / N-glycosyl compound / 6-aminopurine
show 45 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
acyl-CoA (CHEBI:15539)

Targets

Kind
Protein
Organism
Streptomyces coelicolor
Pharmacological action
Unknown
General Function
Acetyl-coa carboxylase activity
Specific Function
Not Available
Gene Name
pccB
Uniprot ID
Q9X4K7
Uniprot Name
Propionyl-CoA carboxylase complex B subunit
Molecular Weight
57158.935 Da

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:25