NAV

Aconitate Ion

Identification

Generic Name
Aconitate Ion
DrugBank Accession Number
DB04351
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 171.0844
Monoisotopic: 170.992962828
Chemical Formula
C6H3O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAconitate hydratase, mitochondrialNot AvailableHumans
UAconitate hydratase 2Not AvailableEscherichia 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
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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
PubChem Compound
5459816
PubChem Substance
46508929
ChemSpider
4573582
ChEBI
16383
PDBe Ligand
TRA

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility21.1 mg/mLALOGPS
logP0.11ALOGPS
logP-0.52Chemaxon
logS-1ALOGPS
pKa (Strongest Acidic)1.92Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area120.39 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity67.74 m3·mol-1Chemaxon
Polarizability12.91 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5639
Blood Brain Barrier+0.9014
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.8153
P-glycoprotein inhibitor INon-inhibitor0.9454
P-glycoprotein inhibitor IINon-inhibitor0.9886
Renal organic cation transporterNon-inhibitor0.9375
CYP450 2C9 substrateNon-substrate0.8753
CYP450 2D6 substrateNon-substrate0.9174
CYP450 3A4 substrateNon-substrate0.7154
CYP450 1A2 substrateNon-inhibitor0.9208
CYP450 2C9 inhibitorNon-inhibitor0.8893
CYP450 2D6 inhibitorNon-inhibitor0.9294
CYP450 2C19 inhibitorNon-inhibitor0.9237
CYP450 3A4 inhibitorNon-inhibitor0.9367
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9108
Ames testNon AMES toxic0.7072
CarcinogenicityNon-carcinogens0.5504
BiodegradationReady biodegradable0.9876
Rat acute toxicity2.1822 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.916
hERG inhibition (predictor II)Non-inhibitor0.9875
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-128.39687
predicted
DeepCCS 1.0 (2019)
[M+H]+131.3507
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.38298
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Aconitate 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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]
Details2. Aconitate 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52