Identification
- Generic Name
- (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE
- DrugBank Accession Number
- DB07911
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE (DB07911)
- Weight
- Average: 217.1975
Monoisotopic: 217.050083776 - Chemical Formula
- C12H9O4
- 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
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
Target Actions Organism U2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase Not Available Burkholderia xenovorans (strain LB400) U4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase Not Available Mycobacterium tuberculosis - 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 alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbonyl compounds
- Direct Parent
- Alkyl-phenylketones
- Alternative Parents
- Medium-chain keto acids and derivatives / Benzoyl derivatives / Aryl alkyl ketones / Unsaturated fatty acids / Alpha-keto acids and derivatives / Enones / Acryloyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides show 2 more
- Substituents
- Acryloyl-group / Alkyl-phenylketone / Alpha,beta-unsaturated ketone / Alpha-keto acid / Aromatic homomonocyclic compound / Aryl alkyl ketone / Benzenoid / Benzoyl / Carboxylic acid / Carboxylic acid derivative show 10 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QPGAZPBFRAAJBD-XBXARRHUSA-M
- InChI
- InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+
- IUPAC Name
- (3E)-2,6-dioxo-6-phenylhex-3-enoate
- SMILES
- [O-]C(=O)C(=O)\C=C\CC(=O)C1=CC=CC=C1
References
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 0.195 mg/mL ALOGPS logP 1.74 ALOGPS logP 2.09 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 2.83 Chemaxon pKa (Strongest Basic) -7.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 74.27 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 69.23 m3·mol-1 Chemaxon Polarizability 21.22 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 + 0.8309 Blood Brain Barrier + 0.9587 Caco-2 permeable + 0.5971 P-glycoprotein substrate Non-substrate 0.79 P-glycoprotein inhibitor I Non-inhibitor 0.92 P-glycoprotein inhibitor II Non-inhibitor 0.9417 Renal organic cation transporter Non-inhibitor 0.9152 CYP450 2C9 substrate Non-substrate 0.8403 CYP450 2D6 substrate Non-substrate 0.925 CYP450 3A4 substrate Non-substrate 0.7343 CYP450 1A2 substrate Non-inhibitor 0.7507 CYP450 2C9 inhibitor Non-inhibitor 0.8448 CYP450 2D6 inhibitor Non-inhibitor 0.9321 CYP450 2C19 inhibitor Non-inhibitor 0.8482 CYP450 3A4 inhibitor Non-inhibitor 0.9096 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8637 Ames test Non AMES toxic 0.8535 Carcinogenicity Non-carcinogens 0.7528 Biodegradation Ready biodegradable 0.9627 Rat acute toxicity 1.5236 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9472 hERG inhibition (predictor II) Non-inhibitor 0.9827
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 148.4228 predictedDeepCCS 1.0 (2019) [M+H]+ 150.81837 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.77988 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Burkholderia xenovorans (strain LB400)
- Pharmacological action
- Unknown
- General Function
- 2-hydroxy-6-oxonona-2,4-dienedioate hydrolase activity
- Specific Function
- Catalyzes an unusual C-C bond hydrolysis of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) to produce benzoic acid and 2-hydroxy-2,4-pentadienoic acid (HPD).
- Gene Name
- bphD
- Uniprot ID
- P47229
- Uniprot Name
- 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase
- Molecular Weight
- 32029.435 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
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Catalyzes the hydrolysis of a carbon-carbon bond in 4,5: 9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate (4,9-DSHA) to yield 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate (DOHNAA) and 2-hydroxy-hexa-2,4-dienoate (HHD). Is also able to catalyze the hydrolysis of 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) and the synthetic analog 8-(2-chlorophenyl)-2-hydroxy-5-methyl-6-oxoocta-2,4-dienoic acid (HOPODA).
- Specific Function
- 2,6-dioxo-6-phenylhexa-3-enoate hydrolase activity
- Gene Name
- hsaD
- Uniprot ID
- P9WNH5
- Uniprot Name
- 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase
- Molecular Weight
- 31875.21 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 21:26 / Updated at June 12, 2020 16:52