Aconitate Ion
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Identification
- Generic Name
- Aconitate Ion
- DrugBank Accession Number
- DB04351
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 171.0844
Monoisotopic: 170.992962828 - Chemical Formula
- C6H3O6
- 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 UAconitate hydratase 2 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 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
- Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds / Organic anions
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Organic anion / Organic oxide / Organic oxygen compound / Organooxygen compound / Tricarboxylic acid or derivatives
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- aconitate(3-) (CHEBI:16383)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- GTZCVFVGUGFEME-IWQZZHSRSA-K
- InChI
- InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1-
- IUPAC Name
- (1Z)-prop-1-ene-1,2,3-tricarboxylate
- SMILES
- [O-]C(=O)C\C(=C\C([O-])=O)C([O-])=O
References
- General References
- Not Available
- External Links
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 21.1 mg/mL ALOGPS logP 0.11 ALOGPS logP -0.52 Chemaxon logS -1 ALOGPS pKa (Strongest Acidic) 1.92 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 120.39 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 67.74 m3·mol-1 Chemaxon Polarizability 12.91 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 + 0.5639 Blood Brain Barrier + 0.9014 Caco-2 permeable + 0.5 P-glycoprotein substrate Non-substrate 0.8153 P-glycoprotein inhibitor I Non-inhibitor 0.9454 P-glycoprotein inhibitor II Non-inhibitor 0.9886 Renal organic cation transporter Non-inhibitor 0.9375 CYP450 2C9 substrate Non-substrate 0.8753 CYP450 2D6 substrate Non-substrate 0.9174 CYP450 3A4 substrate Non-substrate 0.7154 CYP450 1A2 substrate Non-inhibitor 0.9208 CYP450 2C9 inhibitor Non-inhibitor 0.8893 CYP450 2D6 inhibitor Non-inhibitor 0.9294 CYP450 2C19 inhibitor Non-inhibitor 0.9237 CYP450 3A4 inhibitor Non-inhibitor 0.9367 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9108 Ames test Non AMES toxic 0.7072 Carcinogenicity Non-carcinogens 0.5504 Biodegradation Ready biodegradable 0.9876 Rat acute toxicity 2.1822 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.916 hERG inhibition (predictor II) Non-inhibitor 0.9875
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]- 128.39687 predictedDeepCCS 1.0 (2019) [M+H]+ 131.3507 predictedDeepCCS 1.0 (2019) [M+Na]+ 140.38298 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]
2. DetailsAconitate hydratase 2
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Mrna binding
- Specific Function
- Involved in the catabolism of short chain fatty acids (SCFA) via the tricarboxylic acid (TCA)(acetyl degradation route) and the 2-methylcitrate cycle I (propionate degradation route). Catalyzes the...
- Gene Name
- acnB
- Uniprot ID
- P36683
- Uniprot Name
- Aconitate hydratase B
- Molecular Weight
- 93497.2 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52