NAV

4-Deoxyglucarate

Identification

Generic Name
4-Deoxyglucarate
DrugBank Accession Number
DB03212
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 192.1235
Monoisotopic: 192.02700261
Chemical Formula
C6H8O7
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
UGlucarate dehydrataseNot 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 medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Medium-chain hydroxy acids and derivatives
Direct Parent
Medium-chain hydroxy acids and derivatives
Alternative Parents
Medium-chain fatty acids / Hydroxy fatty acids / Beta hydroxy acids and derivatives / Monosaccharides / Dicarboxylic acids and derivatives / Secondary alcohols / Carboxylic acid salts / Polyols / Carboxylic acids / Organic oxides
show 3 more
Substituents
Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid salt / Dicarboxylic acid or derivatives / Fatty acid / Fatty acyl
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WZLURCXZSPTANB-YVZJFKFKSA-L
InChI
InChI=1S/C6H10O7/c7-2(4(9)6(12)13)1-3(8)5(10)11/h2-4,7-9H,1H2,(H,10,11)(H,12,13)/p-2/t2-,3-,4+/m0/s1
IUPAC Name
(2R,3S,5S)-2,3,5-trihydroxyhexanedioate
SMILES
[H][C@](O)(C[C@]([H])(O)[C@@]([H])(O)C([O-])=O)C([O-])=O

References

General References
Not Available
PubChem Compound
5288136
PubChem Substance
46509159
ChemSpider
4450365
PDBe Ligand
DXG
PDB Entries
1ecq

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 Solubility560.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-2.4Chemaxon
logS0.39ALOGPS
pKa (Strongest Acidic)2.96Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area140.95 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity58.72 m3·mol-1Chemaxon
Polarizability15.53 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9334
Blood Brain Barrier+0.7547
Caco-2 permeable-0.8679
P-glycoprotein substrateNon-substrate0.7163
P-glycoprotein inhibitor INon-inhibitor0.9754
P-glycoprotein inhibitor IINon-inhibitor0.9672
Renal organic cation transporterNon-inhibitor0.9699
CYP450 2C9 substrateNon-substrate0.8811
CYP450 2D6 substrateNon-substrate0.8929
CYP450 3A4 substrateNon-substrate0.7566
CYP450 1A2 substrateNon-inhibitor0.9353
CYP450 2C9 inhibitorNon-inhibitor0.9583
CYP450 2D6 inhibitorNon-inhibitor0.9477
CYP450 2C19 inhibitorNon-inhibitor0.9589
CYP450 3A4 inhibitorNon-inhibitor0.9141
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9938
Ames testNon AMES toxic0.9008
CarcinogenicityNon-carcinogens0.819
BiodegradationReady biodegradable0.9867
Rat acute toxicity1.7332 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9857
hERG inhibition (predictor II)Non-inhibitor0.9672
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]-134.54956
predicted
DeepCCS 1.0 (2019)
[M+H]+136.94557
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.2904
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glucarate dehydratase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes the dehydration of glucarate to 5-keto-4-deoxy-D-glucarate (5-kdGluc). Also acts on L-idarate.
Gene Name
gudD
Uniprot ID
P0AES2
Uniprot Name
Glucarate dehydratase
Molecular Weight
49140.715 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