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

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
Weight
Average: 322.4391
Monoisotopic: 322.214409448
Chemical Formula
C19H30O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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

Adverse Effects
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-00di-1229000000-a4638b0a74d165c94338
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-bd6e23adf980cee6f970
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-5691000000-faf30f27b3412a21c49a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0395000000-6c761e00e6219e672e39
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-9230000000-6420f5a89fd80c0548f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-1290000000-5d1b27e7eba3a3a7b509
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-204.4803326
predicted
DarkChem Lite v0.1.0
[M-H]-184.62581
predicted
DeepCCS 1.0 (2019)
[M+H]+205.1002326
predicted
DarkChem Lite v0.1.0
[M+H]+186.98383
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.4719326
predicted
DarkChem Lite v0.1.0
[M+Na]+193.23744
predicted
DeepCCS 1.0 (2019)

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
  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. [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
  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. [Article]

Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52