NAV

2-Keto-3-Deoxygluconate

Identification

Generic Name
2-Keto-3-Deoxygluconate
DrugBank Accession Number
DB03489
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 178.14
Monoisotopic: 178.047738052
Chemical Formula
C6H10O6
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
U2-keto-3-deoxy-gluconate kinaseNot AvailableThermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Keto acids and derivatives
Sub Class
Medium-chain keto acids and derivatives
Direct Parent
Medium-chain keto acids and derivatives
Alternative Parents
Beta-hydroxy ketones / Alpha-keto acids and derivatives / Alpha-hydroxy ketones / Secondary alcohols / Polyols / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic acyclic compound / Alpha-hydroxy ketone / Alpha-keto acid / Beta-hydroxy ketone / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Ketone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
ketoaldonic acid, hexonic acid (CHEBI:75840)
Affected organisms
Not Available

Chemical Identifiers

UNII
KZ7RZH5BR4
CAS number
Not Available
InChI Key
WPAMZTWLKIDIOP-UCORVYFPSA-N
InChI
InChI=1S/C6H10O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3,5,7-8,10H,1-2H2,(H,11,12)/t3-,5-/m0/s1
IUPAC Name
(4S,5S)-4,5,6-trihydroxy-2-oxohexanoic acid
SMILES
OC[C@H](O)[C@@H](O)CC(=O)C(O)=O

References

General References
Not Available
PubChem Compound
11309850
PubChem Substance
46508791
ChemSpider
9484818
ChEBI
75840
ZINC
ZINC000001532570
PDBe Ligand
KDG

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 Solubility134.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-1.8Chemaxon
logS-0.12ALOGPS
pKa (Strongest Acidic)2.91Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area115.06 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity36.32 m3·mol-1Chemaxon
Polarizability15.56 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5487
Blood Brain Barrier+0.6359
Caco-2 permeable-0.8905
P-glycoprotein substrateNon-substrate0.6425
P-glycoprotein inhibitor INon-inhibitor0.9653
P-glycoprotein inhibitor IINon-inhibitor0.9551
Renal organic cation transporterNon-inhibitor0.9491
CYP450 2C9 substrateNon-substrate0.8672
CYP450 2D6 substrateNon-substrate0.8857
CYP450 3A4 substrateNon-substrate0.7297
CYP450 1A2 substrateNon-inhibitor0.9105
CYP450 2C9 inhibitorNon-inhibitor0.9276
CYP450 2D6 inhibitorNon-inhibitor0.9376
CYP450 2C19 inhibitorNon-inhibitor0.9399
CYP450 3A4 inhibitorNon-inhibitor0.8939
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9873
Ames testNon AMES toxic0.9031
CarcinogenicityNon-carcinogens0.8518
BiodegradationReady biodegradable0.9715
Rat acute toxicity1.6933 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.987
hERG inhibition (predictor II)Non-inhibitor0.9224
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03dl-9200000000-1dc8e9f304a3b1203802
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-4900000000-2e9020a00bd9c71143d2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bc-9500000000-ffd5dc456878803e749a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vy-9000000000-86c2b6d731478dbb34dd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9100000000-71202b571414ce60be3b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-84032f6dae2246464721
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-5806aebe34821688539c
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]-135.2485
predicted
DeepCCS 1.0 (2019)
[M+H]+137.62746
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.04001
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2-keto-3-deoxy-gluconate kinase
Kind
Protein
Organism
Thermus thermophilus (strain HB27 / ATCC BAA-163 / DSM 7039)
Pharmacological action
Unknown
General Function
Ribokinase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q746L7
Uniprot Name
2-keto-3-deoxy-gluconate kinase
Molecular Weight
33439.97 Da

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