Dibromothymoquinone
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Identification
- Generic Name
- Dibromothymoquinone
- DrugBank Accession Number
- DB04646
- Background
At low concentrations, this compound inhibits reduction of conventional hydrophilic electron acceptors, probably acting as a plastoquinone antagonist. At higher concentrations, it acts as an electron acceptor, intercepting electrons either before or at the site of its inhibitory activity. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 321.993
Monoisotopic: 319.904754858 - Chemical Formula
- C10H10Br2O2
- Synonyms
- 2,5-dibromo-3-isopropyl-6-methyl-1,4-benzoquinone
- 2,5-dibromo-3-isopropyl-6-methylbenzoquinone
- 2,5-dibromo-3-methyl-6-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione
- 2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UApocytochrome f Not Available Mastigocladus laminosus UCytochrome b6-f complex subunit 5 Not Available Mastigocladus laminosus UCytochrome b6-f complex subunit 6 Not Available Mastigocladus laminosus UCytochrome b6-f complex subunit 7 Not Available Mastigocladus laminosus UCytochrome b6-f complex subunit 8 Not Available Mastigocladus laminosus UCytochrome b6 Not Available Mastigocladus laminosus UCytochrome b6-f complex iron-sulfur subunit Not Available Mastigocladus laminosus UCytochrome b6-f complex subunit 4 Not Available Mastigocladus laminosus - 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 p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- P-benzoquinones
- Alternative Parents
- Vinylogous halides / Alpha-haloketones / Vinyl bromides / Bromoalkenes / Organobromides / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aliphatic homomonocyclic compound / Alpha-haloketone / Bromoalkene / Haloalkene / Hydrocarbon derivative / Organic oxide / Organobromide / Organohalogen compound / P-benzoquinone / Vinyl bromide
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- benzoquinones (CHEBI:19371) / a bromoaromatic compound, a quinone (CPD-10338)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 0BY5UFN2U6
- CAS number
- 29096-93-3
- InChI Key
- GHHZELQYJPWSMG-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3
- IUPAC Name
- 2,5-dibromo-3-methyl-6-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione
- SMILES
- CC(C)C1=C(Br)C(=O)C(C)=C(Br)C1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 34474
- PubChem Substance
- 46505309
- ChemSpider
- 31724
- ChEBI
- 19371
- ChEMBL
- CHEMBL1231418
- ZINC
- ZINC000002011646
- PDBe Ligand
- BNT
- PDB Entries
- 2d2c / 4g86
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 0.132 mg/mL ALOGPS logP 3.01 ALOGPS logP 3.65 Chemaxon logS -3.4 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.14 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 64.11 m3·mol-1 Chemaxon Polarizability 24.3 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.8762 Caco-2 permeable + 0.7279 P-glycoprotein substrate Non-substrate 0.7073 P-glycoprotein inhibitor I Inhibitor 0.5365 P-glycoprotein inhibitor II Non-inhibitor 0.9581 Renal organic cation transporter Non-inhibitor 0.8685 CYP450 2C9 substrate Non-substrate 0.8693 CYP450 2D6 substrate Non-substrate 0.8448 CYP450 3A4 substrate Substrate 0.5249 CYP450 1A2 substrate Non-inhibitor 0.8192 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.8003 CYP450 2C19 inhibitor Non-inhibitor 0.61 CYP450 3A4 inhibitor Non-inhibitor 0.8425 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6524 Ames test Non AMES toxic 0.7274 Carcinogenicity Non-carcinogens 0.7008 Biodegradation Not ready biodegradable 0.9138 Rat acute toxicity 2.2966 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8729 hERG inhibition (predictor II) Non-inhibitor 0.9479
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05mo-9661000000-b9ad2502d13f1a25325d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-8db12168710e43966eda Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0549000000-15e02ebf7d3f81f95f0e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0009000000-3873ad1e52afc8a2a336 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-016r-4019000000-a310c9b67b5479010e39 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014m-4911000000-c6c5cd6e9b265b91fa16 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-5292000000-7a5687613b0b2ad182d0 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]- 148.0281 predictedDeepCCS 1.0 (2019) [M+H]+ 150.38611 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.14305 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsApocytochrome f
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petA
- Uniprot ID
- P83793
- Uniprot Name
- Cytochrome f
- Molecular Weight
- 36449.73 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]
2. DetailsCytochrome b6-f complex subunit 5
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within cytochrome b6/f complex of photosystem ii activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions. PetG is req...
- Gene Name
- petG
- Uniprot ID
- P83797
- Uniprot Name
- Cytochrome b6-f complex subunit 5
- Molecular Weight
- 4014.67 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]
3. DetailsCytochrome b6-f complex subunit 6
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within cytochrome b6/f complex of photosystem ii activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions (PubMed:1452...
- Gene Name
- petL
- Uniprot ID
- P83795
- Uniprot Name
- Cytochrome b6-f complex subunit 6
- Molecular Weight
- 3502.415 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]
4. DetailsCytochrome b6-f complex subunit 7
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron carrier activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petM
- Uniprot ID
- P83796
- Uniprot Name
- Cytochrome b6-f complex subunit 7
- Molecular Weight
- 3841.59 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]
5. DetailsCytochrome b6-f complex subunit 8
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Electron transporter, transferring electrons within cytochrome b6/f complex of photosystem ii activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petN
- Uniprot ID
- P83798
- Uniprot Name
- Cytochrome b6-f complex subunit 8
- Molecular Weight
- 3275.95 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]
6. DetailsCytochrome b6
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petB
- Uniprot ID
- P83791
- Uniprot Name
- Cytochrome b6
- Molecular Weight
- 24226.45 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
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petC
- Uniprot ID
- P83794
- Uniprot Name
- Cytochrome b6-f complex iron-sulfur subunit
- Molecular Weight
- 19401.11 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]
8. DetailsCytochrome b6-f complex subunit 4
- Kind
- Protein
- Organism
- Mastigocladus laminosus
- Pharmacological action
- Unknown
- General Function
- Oxidoreductase activity
- Specific Function
- Component of the cytochrome b6-f complex, which mediates electron transfer between photosystem II (PSII) and photosystem I (PSI), cyclic electron flow around PSI, and state transitions.
- Gene Name
- petD
- Uniprot ID
- P83792
- Uniprot Name
- Cytochrome b6-f complex subunit 4
- Molecular Weight
- 17673.965 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 11, 2007 17:49 / Updated at June 12, 2020 16:52