Identification
- Generic Name
- 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
- DrugBank Accession Number
- DB07640
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (DB07640)
- Weight
- Average: 322.4391
Monoisotopic: 322.214409448 - Chemical Formula
- C19H30O4
- Synonyms
- Not Available
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
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Not Available
- Mechanism of action
Target Actions Organism USulfide-quinone reductase Not Available Aquifex aeolicus (strain VF5) USulfide-quinone reductase, putative Not Available Acidithiobacillus 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
- 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
- Not Available
- 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
- P-benzoquinones / Vinylogous esters / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Carbonyl group / Cyclic ketone / Hydrocarbon derivative / Ketone / Organic oxide / Organic oxygen compound / Organooxygen compound / P-benzoquinone / Quinone
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- benzoquinones (CHEBI:52020) / a quinone (CPD-7248)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DP8EJ59CQN
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- KEGG Compound
- C15494
- PubChem Compound
- 2971
- PubChem Substance
- 99444111
- ChemSpider
- 2865
- ChEBI
- 52020
- ChEMBL
- CHEMBL217894
- ZINC
- ZINC000002575028
- PDBe Ligand
- DCQ
- PDB Entries
- 3hyw / 3sx6 / 3sxi / 3szc / 3szf / 3szw / 3t0k / 3t31 / 6i0d / 6s8h … show 22 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 0.0044 mg/mL ALOGPS logP 4.72 ALOGPS logP 5 Chemaxon logS -4.9 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 11 Chemaxon Refractivity 94.59 m3·mol-1 Chemaxon Polarizability 38.52 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9951 Blood Brain Barrier + 0.8323 Caco-2 permeable + 0.6996 P-glycoprotein substrate Substrate 0.5649 P-glycoprotein inhibitor I Inhibitor 0.7891 P-glycoprotein inhibitor II Inhibitor 0.9271 Renal organic cation transporter Non-inhibitor 0.829 CYP450 2C9 substrate Non-substrate 0.8903 CYP450 2D6 substrate Non-substrate 0.8642 CYP450 3A4 substrate Substrate 0.5986 CYP450 1A2 substrate Non-inhibitor 0.7981 CYP450 2C9 inhibitor Non-inhibitor 0.8983 CYP450 2D6 inhibitor Non-inhibitor 0.8151 CYP450 2C19 inhibitor Non-inhibitor 0.571 CYP450 3A4 inhibitor Non-inhibitor 0.813 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7764 Ames test Non AMES toxic 0.9045 Carcinogenicity Non-carcinogens 0.8454 Biodegradation Ready biodegradable 0.6477 Rat acute toxicity 2.0975 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8111 hERG inhibition (predictor II) Non-inhibitor 0.8349
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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
- 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
- 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
- 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 21:24 / Updated at June 12, 2020 16:52