2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

Identification

Name
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Accession Number
DB07640
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 322.4391
Monoisotopic: 322.214409448
Chemical Formula
C19H30O4
InChI Key
VMEGFMNVSYVVOM-UHFFFAOYSA-N
InChI
InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3
IUPAC Name
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILES
CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USulfide-quinone reductaseNot AvailableAquifex aeolicus (strain VF5)
USulfide-quinone reductase, putativeNot AvailableAcidithiobacillus ferrooxidans (strain ATCC 23270 / DSM 14882 / NCIB 8455)
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
C15494
PubChem Compound
2971
PubChem Substance
99444111
ChemSpider
2865
ChEBI
52020
ChEMBL
CHEMBL217894
HET
DCQ
PDB Entries
3hyw / 3sx6 / 3sxi / 3szc / 3szf / 3szw / 3t0k / 3t31

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 Solubility0.0044 mg/mLALOGPS
logP4.72ALOGPS
logP5ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity94.59 m3·mol-1ChemAxon
Polarizability38.52 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9951
Blood Brain Barrier+0.8323
Caco-2 permeable+0.6996
P-glycoprotein substrateSubstrate0.5649
P-glycoprotein inhibitor IInhibitor0.7891
P-glycoprotein inhibitor IIInhibitor0.9271
Renal organic cation transporterNon-inhibitor0.829
CYP450 2C9 substrateNon-substrate0.8903
CYP450 2D6 substrateNon-substrate0.8642
CYP450 3A4 substrateSubstrate0.5986
CYP450 1A2 substrateNon-inhibitor0.7981
CYP450 2C9 inhibitorNon-inhibitor0.8983
CYP450 2D6 inhibitorNon-inhibitor0.8151
CYP450 2C19 inhibitorNon-inhibitor0.571
CYP450 3A4 inhibitorNon-inhibitor0.813
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7764
Ames testNon AMES toxic0.9045
CarcinogenicityNon-carcinogens0.8454
BiodegradationReady biodegradable0.6477
Rat acute toxicity2.0975 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8111
hERG inhibition (predictor II)Non-inhibitor0.8349
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as ubiquinones. These are coenzyme Q derivatives containing a 5, 6-dimethoxy-3-methyl(1,4-benzoquinone) moiety to which an isoprenyl group is attached at ring position 2(or 6).
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Quinone and hydroquinone lipids
Direct Parent
Ubiquinones
Alternative Parents
P-benzoquinones / Vinylogous esters / Organic oxides / Hydrocarbon derivatives
Substituents
Ubiquinone skeleton / Quinone / P-benzoquinone / Vinylogous ester / Cyclic ketone / Ketone / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
benzoquinones (CHEBI:52020) / a quinone (CPD-7248)

Targets

Kind
Protein
Organism
Aquifex aeolicus (strain VF5)
Pharmacological action
Unknown
General Function
Quinone binding
Specific Function
Catalyzes the oxidation of hydrogen sulfide, with the help of a quinone. Consecutive reaction cycles lead to the accumulation of a polysulfide product on the active site Cys residues; these product...
Gene Name
sqr
Uniprot ID
O67931
Uniprot Name
Sulfide-quinone reductase
Molecular Weight
47448.675 Da
References
  1. 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]
Kind
Protein
Organism
Acidithiobacillus ferrooxidans (strain ATCC 23270 / DSM 14882 / NCIB 8455)
Pharmacological action
Unknown
General Function
Quinone binding
Specific Function
Catalyzes the oxidation of hydrogen sulfide, with the help of a quinone. Consecutive reaction cycles lead to the accumulation of a polysulfide product on the active site Cys residues; these product...
Gene Name
Not Available
Uniprot ID
B7JBP8
Uniprot Name
Sulfide-quinone reductase
Molecular Weight
47405.465 Da
References
  1. 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]

Drug created on September 15, 2010 15:24 / Updated on December 01, 2017 15:53