2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
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Identification
- Generic Name
- 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID
- DrugBank Accession Number
- DB06864
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 240.2094
Monoisotopic: 240.063388116 - Chemical Formula
- C11H12O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism Uo-succinylbenzoate synthase Not Available Escherichia coli (strain K12) - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Keto acids and derivatives
- Sub Class
- Gamma-keto acids and derivatives
- Direct Parent
- Gamma-keto acids and derivatives
- Alternative Parents
- Short-chain keto acids and derivatives / Beta hydroxy acids and derivatives / Dicarboxylic acids and derivatives / Secondary alcohols / Ketones / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Gamma-keto acid / Hydrocarbon derivative / Hydroxy acid
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- 2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CHEBI:39564)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- QJYRAJSESKVEAE-PSASIEDQSA-N
- InChI
- InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1
- IUPAC Name
- (1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
- SMILES
- [H][C@@]1(O)C=CC=C(C(=O)CCC(O)=O)[C@@]1([H])C(O)=O
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 2.73 mg/mL ALOGPS logP -0.41 ALOGPS logP -0.32 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 3.63 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 111.9 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 57.88 m3·mol-1 Chemaxon Polarizability 22.36 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 + 0.8176 Blood Brain Barrier - 0.5224 Caco-2 permeable - 0.5425 P-glycoprotein substrate Non-substrate 0.6074 P-glycoprotein inhibitor I Non-inhibitor 0.9276 P-glycoprotein inhibitor II Non-inhibitor 0.979 Renal organic cation transporter Non-inhibitor 0.8945 CYP450 2C9 substrate Non-substrate 0.8661 CYP450 2D6 substrate Non-substrate 0.9062 CYP450 3A4 substrate Non-substrate 0.6208 CYP450 1A2 substrate Non-inhibitor 0.9617 CYP450 2C9 inhibitor Non-inhibitor 0.9259 CYP450 2D6 inhibitor Non-inhibitor 0.9249 CYP450 2C19 inhibitor Non-inhibitor 0.9286 CYP450 3A4 inhibitor Non-inhibitor 0.8752 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9582 Ames test Non AMES toxic 0.9564 Carcinogenicity Non-carcinogens 0.946 Biodegradation Ready biodegradable 0.945 Rat acute toxicity 2.0926 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8379 hERG inhibition (predictor II) Non-inhibitor 0.9696
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0aba-0790000000-48ea87d37f6026af1363 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002k-0930000000-1eb187886de797b90626 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fs-2950000000-11b406c6d4c9609192ef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00dj-2900000000-a2f21fe61f3cee9bf250 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006w-9800000000-b6e60fc01f8eac9aac6e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0zmj-5900000000-e7f43bfd950d5e1015b9 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]- 149.91864 predictedDeepCCS 1.0 (2019) [M+H]+ 152.70451 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.47249 predictedDeepCCS 1.0 (2019)
Targets
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1. Detailso-succinylbenzoate synthase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- Not Available
- Gene Name
- menC
- Uniprot ID
- P29208
- Uniprot Name
- o-succinylbenzoate synthase
- Molecular Weight
- 35476.215 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 21:17 / Updated at June 12, 2020 16:52