4-Hydroxy-Aconitate Ion
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Identification
- Generic Name
- 4-Hydroxy-Aconitate Ion
- DrugBank Accession Number
- DB03964
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 187.0838
Monoisotopic: 186.98787745 - Chemical Formula
- C6H3O7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UAconitate hydratase, mitochondrial Not Available Humans - 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Tricarboxylic acids and derivatives
- Direct Parent
- Tricarboxylic acids and derivatives
- Alternative Parents
- Beta hydroxy acids and derivatives / Secondary alcohols / Carboxylic acid salts / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt / Hydrocarbon derivative / Hydroxy acid / Organic anion / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- WUUVSJBKHXDKBS-ROFOPDMZSA-K
- InChI
- InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1
- IUPAC Name
- (1E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
- SMILES
- [H]\C(C([O-])=O)=C(/C([O-])=O)[C@@]([H])(O)C([O-])=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1fgh
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 39.5 mg/mL ALOGPS logP -0.54 ALOGPS logP -1.2 Chemaxon logS -0.79 ALOGPS pKa (Strongest Acidic) 2.69 Chemaxon pKa (Strongest Basic) -4.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 140.62 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 69.08 m3·mol-1 Chemaxon Polarizability 13.73 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5129 Blood Brain Barrier + 0.8706 Caco-2 permeable - 0.6485 P-glycoprotein substrate Non-substrate 0.7863 P-glycoprotein inhibitor I Non-inhibitor 0.939 P-glycoprotein inhibitor II Non-inhibitor 0.9517 Renal organic cation transporter Non-inhibitor 0.9397 CYP450 2C9 substrate Non-substrate 0.8817 CYP450 2D6 substrate Non-substrate 0.9163 CYP450 3A4 substrate Non-substrate 0.7203 CYP450 1A2 substrate Non-inhibitor 0.8949 CYP450 2C9 inhibitor Non-inhibitor 0.9137 CYP450 2D6 inhibitor Non-inhibitor 0.9418 CYP450 2C19 inhibitor Non-inhibitor 0.9403 CYP450 3A4 inhibitor Non-inhibitor 0.9623 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9638 Ames test Non AMES toxic 0.6492 Carcinogenicity Non-carcinogens 0.5838 Biodegradation Ready biodegradable 0.9935 Rat acute toxicity 2.0128 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9754 hERG inhibition (predictor II) Non-inhibitor 0.9848
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]- 137.75426 predictedDeepCCS 1.0 (2019) [M+H]+ 139.74205 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.65471 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsAconitate hydratase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Iron ion binding
- Specific Function
- Catalyzes the isomerization of citrate to isocitrate via cis-aconitate.
- Gene Name
- ACO2
- Uniprot ID
- Q99798
- Uniprot Name
- Aconitate hydratase, mitochondrial
- Molecular Weight
- 85424.745 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52