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Identification
Name2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
Accession NumberDB07640
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 322.4391
Monoisotopic: 322.214409448
Chemical FormulaC19H30O4
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassQuinone and hydroquinone lipids
Direct ParentUbiquinones
Alternative Parents
Substituents
  • Ubiquinone skeleton
  • Quinone
  • P-benzoquinone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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 products are released when they exceed a critical length, typically as cyclooctasulfur.
Gene Name:
sqr
Uniprot ID:
O67931
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 products are released when they exceed a critical length, typically as cyclooctasulfur.
Gene Name:
Not Available
Uniprot ID:
B7JBP8
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 ]
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Drug created on September 15, 2010 15:24 / Updated on August 17, 2016 12:24