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Identification
NameUBIQUINONE-1
Accession NumberDB08689
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 250.2903
Monoisotopic: 250.120509064
Chemical FormulaC14H18O4
InChI KeyInChIKey=SOECUQMRSRVZQQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
IUPAC Name
2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione
SMILES
COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassPrenol Lipids
SubclassQuinone and Hydroquinone Lipids
Direct parentUbiquinones
Alternative parentsp-Quinones; p-Benzoquinones; Polyamines; Ethers
Substituentsp-benzoquinone; p-quinone; quinone; ketone; polyamine; ether; carbonyl group
Classification descriptionThis compound belongs to the 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).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.9912
Blood Brain Barrier + 0.6769
Caco-2 permeable + 0.687
P-glycoprotein substrate Non-substrate 0.5298
P-glycoprotein inhibitor I Inhibitor 0.8361
P-glycoprotein inhibitor II Inhibitor 0.719
Renal organic cation transporter Non-inhibitor 0.854
CYP450 2C9 substrate Non-substrate 0.8573
CYP450 2D6 substrate Non-substrate 0.8639
CYP450 3A4 substrate Substrate 0.5501
CYP450 1A2 substrate Non-inhibitor 0.7714
CYP450 2C9 substrate Non-inhibitor 0.865
CYP450 2D6 substrate Non-inhibitor 0.8323
CYP450 2C19 substrate Non-inhibitor 0.6079
CYP450 3A4 substrate Non-inhibitor 0.8896
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6792
Ames test Non AMES toxic 0.8061
Carcinogenicity Non-carcinogens 0.7804
Biodegradation Not ready biodegradable 0.5694
Rat acute toxicity 2.2247 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9476
hERG inhibition (predictor II) Non-inhibitor 0.9736
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.39e-01 g/lALOGPS
logP2.2ALOGPS
logP2.22ChemAxon
logS-3ALOGPS
pKa (strongest basic)-4.7ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count0ChemAxon
polar surface area52.6ChemAxon
rotatable bond count4ChemAxon
refractivity72.38ChemAxon
polarizability26.85ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChemSpider4307
ChEBI46234
ChEMBL
HETUQ1
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Photosynthetic reaction center cytochrome c subunit

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Photosynthetic reaction center cytochrome c subunit P07173 Details

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

2. Reaction center protein H chain

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Reaction center protein H chain P06008 Details

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

3. Reaction center protein L chain

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Reaction center protein L chain P06009 Details

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

4. Reaction center protein M chain

Kind: protein

Organism: Rhodopseudomonas viridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Reaction center protein M chain P06010 Details

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

5. Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial P31040 Details

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

6. Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial P21912 Details

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

7. Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial O14521 Details

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

8. Succinate dehydrogenase cytochrome b560 subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase cytochrome b560 subunit, mitochondrial Q99643 Details

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

9. Thiol:disulfide interchange protein DsbA

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thiol:disulfide interchange protein DsbA P0AEG4 Details

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

10. Disulfide bond formation protein B

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Disulfide bond formation protein B P0A6M2 Details

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

11. NrfC protein

Kind: protein

Organism: Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)

Pharmacological action: unknown

Components

Name UniProt ID Details
NrfC protein Q72LA5 Details

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

12. Thiosulfate reductase

Kind: protein

Organism: Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)

Pharmacological action: unknown

Components

Name UniProt ID Details
Thiosulfate reductase Q72LA4 Details

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

13. Hypothetical membrane spanning protein

Kind: protein

Organism: Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)

Pharmacological action: unknown

Components

Name UniProt ID Details
Hypothetical membrane spanning protein Q72LA6 Details

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

Comments
Drug created on September 15, 2010 15:33 / Updated on September 16, 2013 18:10