Identification
- Generic Name
- Ubiquinone Q1
- DrugBank Accession Number
- DB08689
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Ubiquinone Q1 (DB08689)
- Weight
- Average: 250.2903
Monoisotopic: 250.120509064 - Chemical Formula
- C14H18O4
- Synonyms
- Coenzyme Q1
- Coenzyme Q5
- CoQ1
- Ubiquinone 5
- Ubiquinone-1
- External IDs
- J93.220E
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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
- Chemical TaxonomyProvided by Classyfire
- 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
- Monocyclic monoterpenoids / P-benzoquinones / Vinylogous esters / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Carbonyl group / Cyclic ketone / Hydrocarbon derivative / Ketone / Monocyclic monoterpenoid / Monoterpenoid / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- ubiquinones (CHEBI:46234) / a ubiquinone (CPD0-1118)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- JR17826E4G
- CAS number
- 727-81-1
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0002012
- PubChem Compound
- 4462
- PubChem Substance
- 99445160
- ChemSpider
- 4307
- ChEBI
- 46234
- ChEMBL
- CHEMBL1236594
- ZINC
- ZINC000001559692
- PDBe Ligand
- UQ1
- PDB Entries
- 1prc / 1zoy / 2hi7 / 2i5n / 2leg / 2vpx / 2ybb / 2zup / 2zuq / 3d38 … show 29 more
Clinical Trials
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 0.239 mg/mL ALOGPS logP 2.2 ALOGPS logP 2.22 Chemaxon logS -3 ALOGPS pKa (Strongest Basic) -4.7 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 52.6 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 72.38 m3·mol-1 Chemaxon Polarizability 26.94 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.865 CYP450 2D6 inhibitor Non-inhibitor 0.8323 CYP450 2C19 inhibitor Non-inhibitor 0.6079 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ri-6690000000-54c21ecf74c316617005 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-0890000000-b739bf7b356b31bb3232 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-1cf4c3931eaf33d1718d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0190000000-d382fbcfd56495daeefe Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-114s-0960000000-42077e09a0a872f4a566 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f96-3960000000-3a9e71654480799b0445 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3910000000-ffade97d1ceb47cfd50c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.7359739 predictedDarkChem Lite v0.1.0 [M-H]- 172.5963739 predictedDarkChem Lite v0.1.0 [M-H]- 161.153 predictedDeepCCS 1.0 (2019) [M+H]+ 172.5936739 predictedDarkChem Lite v0.1.0 [M+H]+ 173.0276739 predictedDarkChem Lite v0.1.0 [M+H]+ 163.511 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.7109739 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.4675739 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.60416 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- The reaction center of purple bacteria contains a tightly bound cytochrome molecule which re-reduces the photo oxidized primary electron donor.
- Gene Name
- pufC
- Uniprot ID
- P07173
- Uniprot Name
- Photosynthetic reaction center cytochrome c subunit
- Molecular Weight
- 39370.915 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
- Specific Function
- The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
- Gene Name
- puhA
- Uniprot ID
- P06008
- Uniprot Name
- Reaction center protein H chain
- Molecular Weight
- 28498.245 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
- Gene Name
- pufL
- Uniprot ID
- P06009
- Uniprot Name
- Reaction center protein L chain
- Molecular Weight
- 30578.225 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Rhodopseudomonas viridis
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- The reaction center is a membrane-bound complex that mediates the initial photochemical event in the electron transfer process of photosynthesis.
- Gene Name
- pufM
- Uniprot ID
- P06010
- Uniprot Name
- Reaction center protein M chain
- Molecular Weight
- 36035.285 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Flavoprotein (FP) subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate ...
- Gene Name
- SDHA
- Uniprot ID
- P31040
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
- Molecular Weight
- 72690.975 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Iron-sulfur protein (IP) subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from suc...
- Gene Name
- SDHB
- Uniprot ID
- P21912
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
- Molecular Weight
- 31629.365 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ubiquinone binding
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate...
- Gene Name
- SDHD
- Uniprot ID
- O14521
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
- Molecular Weight
- 17042.82 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Succinate dehydrogenase activity
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate...
- Gene Name
- SDHC
- Uniprot ID
- Q99643
- Uniprot Name
- Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
- Molecular Weight
- 18610.03 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Protein disulfide oxidoreductase activity
- Specific Function
- Required for disulfide bond formation in some periplasmic proteins such as PhoA or OmpA. Acts by transferring its disulfide bond to other proteins and is reduced in the process. DsbA is reoxidized ...
- Gene Name
- dsbA
- Uniprot ID
- P0AEG4
- Uniprot Name
- Thiol:disulfide interchange protein DsbA
- Molecular Weight
- 23104.435 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Protein disulfide oxidoreductase activity
- Specific Function
- Required for disulfide bond formation in some periplasmic proteins such as PhoA or OmpA. Acts by oxidizing the DsbA protein. PhoP-regulated transcription is redox-sensitive, being activated when th...
- Gene Name
- dsbB
- Uniprot ID
- P0A6M2
- Uniprot Name
- Disulfide bond formation protein B
- Molecular Weight
- 20141.985 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- Not Available
- Gene Name
- nrfC
- Uniprot ID
- Q72LA5
- Uniprot Name
- NrfC protein
- Molecular Weight
- 21377.62 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q72LA4
- Uniprot Name
- Thiosulfate reductase
- Molecular Weight
- 86612.91 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q72LA6
- Uniprot Name
- Hypothetical membrane spanning protein
- Molecular Weight
- 27604.54 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:33 / Updated at June 12, 2020 16:52