NAV

4-Deoxy-D-Glucuronic Acid

Identification

Generic Name
4-Deoxy-D-Glucuronic Acid
DrugBank Accession Number
DB04548
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
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHyaluronate lyaseNot AvailableStreptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UChondroitinase-BNot AvailablePedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
UHyaluronate lyaseNot AvailableStreptococcus agalactiae serotype III (strain NEM316)
UAlginate lyaseNot AvailableSphingomonas sp.
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 pyrans. These are compounds containing a pyran ring, which is a six-member heterocyclic, non-aromatic ring with five carbon atoms, one oxygen atom and two ring double bonds.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrans
Sub Class
Not Available
Direct Parent
Pyrans
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hemiacetal / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
OGDYCNQXUUBOMI-RFPGKLGKSA-N
InChI
InChI=1S/C6H10O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h2-4,6-8,11H,1H2,(H,9,10)/t2-,3-,4+,6+/m0/s1
IUPAC Name
(2S,4S,5R,6R)-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILES
O[C@H]1C[C@H](O[C@@H](O)[C@@H]1O)C(O)=O

References

General References
Not Available
PubChem Compound
446228
PubChem Substance
46506544
ChemSpider
393640
ZINC
ZINC000005850963
PDBe Ligand
GC4
PDB Entries
1c4s / 1dbo / 1i8q / 2wco

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 Solubility472.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-1.9Chemaxon
logS0.42ALOGPS
pKa (Strongest Acidic)3.37Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area107.22 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity34.69 m3·mol-1Chemaxon
Polarizability15.7 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.6133
Blood Brain Barrier+0.5604
Caco-2 permeable-0.8364
P-glycoprotein substrateNon-substrate0.5771
P-glycoprotein inhibitor INon-inhibitor0.9566
P-glycoprotein inhibitor IINon-inhibitor0.9932
Renal organic cation transporterNon-inhibitor0.9428
CYP450 2C9 substrateNon-substrate0.8435
CYP450 2D6 substrateNon-substrate0.8891
CYP450 3A4 substrateNon-substrate0.6803
CYP450 1A2 substrateNon-inhibitor0.9852
CYP450 2C9 inhibitorNon-inhibitor0.983
CYP450 2D6 inhibitorNon-inhibitor0.9617
CYP450 2C19 inhibitorNon-inhibitor0.9789
CYP450 3A4 inhibitorNon-inhibitor0.9245
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9926
Ames testNon AMES toxic0.8658
CarcinogenicityNon-carcinogens0.9672
BiodegradationReady biodegradable0.8976
Rat acute toxicity1.6377 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9865
hERG inhibition (predictor II)Non-inhibitor0.963
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-MSsplash10-01ox-9500000000-78743263af9d9830987c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-dcf0fc010452b206ea8d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-98ea25df888efbea7e5e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-030s-5900000000-db1b903e68be07e7b82f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a73-9200000000-bd38185e8a094c31abb2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abd-9200000000-084aad50a8cee37dd53a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9100000000-dde5df1d62c3638787b1
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]-137.7717
predicted
DeepCCS 1.0 (2019)
[M+H]+139.99245
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.90497
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Hyaluronate lyase
Kind
Protein
Organism
Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
Pharmacological action
Unknown
General Function
Hyaluronate lyase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q54873
Uniprot Name
Hyaluronate lyase
Molecular Weight
120770.645 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]
Details2. Chondroitinase-B
Kind
Protein
Organism
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
Pharmacological action
Unknown
General Function
Chondroitin b lyase activity
Specific Function
Cleaves the glycosaminoglycan, dermatan sulfate.
Gene Name
cslB
Uniprot ID
Q46079
Uniprot Name
Chondroitinase-B
Molecular Weight
56336.075 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]
Details3. Hyaluronate lyase
Kind
Protein
Organism
Streptococcus agalactiae serotype III (strain NEM316)
Pharmacological action
Unknown
General Function
Hyaluronate lyase activity
Specific Function
Not Available
Gene Name
hylB
Uniprot ID
Q53591
Uniprot Name
Hyaluronate lyase
Molecular Weight
111580.345 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]
Details4. Alginate lyase
Kind
Protein
Organism
Sphingomonas sp.
Pharmacological action
Unknown
General Function
Lyase activity
Specific Function
Not Available
Gene Name
aly
Uniprot ID
Q9KWU1
Uniprot Name
Alginate lyase
Molecular Weight
71002.88 Da

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