4-Deoxy-D-Glucuronic Acid
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Identification
- Generic Name
- 4-Deoxy-D-Glucuronic Acid
- DrugBank Accession Number
- DB04548
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 178.14
Monoisotopic: 178.047738052 - Chemical Formula
- C6H10O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHyaluronate lyase Not Available Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4) UChondroitinase-B Not Available Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) UHyaluronate lyase Not Available Streptococcus agalactiae serotype III (strain NEM316) UAlginate lyase Not Available Sphingomonas 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 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 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
- External Links
- PubChem Compound
- 446228
- PubChem Substance
- 46506544
- ChemSpider
- 393640
- ZINC
- ZINC000005850963
- PDBe Ligand
- GC4
- PDB Entries
- 1c4s / 1dbo / 1i8q / 2wco
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 472.0 mg/mL ALOGPS logP -2.2 ALOGPS logP -1.9 Chemaxon logS 0.42 ALOGPS pKa (Strongest Acidic) 3.37 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 107.22 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 34.69 m3·mol-1 Chemaxon Polarizability 15.7 Å3 Chemaxon Number of Rings 1 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 - 0.6133 Blood Brain Barrier + 0.5604 Caco-2 permeable - 0.8364 P-glycoprotein substrate Non-substrate 0.5771 P-glycoprotein inhibitor I Non-inhibitor 0.9566 P-glycoprotein inhibitor II Non-inhibitor 0.9932 Renal organic cation transporter Non-inhibitor 0.9428 CYP450 2C9 substrate Non-substrate 0.8435 CYP450 2D6 substrate Non-substrate 0.8891 CYP450 3A4 substrate Non-substrate 0.6803 CYP450 1A2 substrate Non-inhibitor 0.9852 CYP450 2C9 inhibitor Non-inhibitor 0.983 CYP450 2D6 inhibitor Non-inhibitor 0.9617 CYP450 2C19 inhibitor Non-inhibitor 0.9789 CYP450 3A4 inhibitor Non-inhibitor 0.9245 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9926 Ames test Non AMES toxic 0.8658 Carcinogenicity Non-carcinogens 0.9672 Biodegradation Ready biodegradable 0.8976 Rat acute toxicity 1.6377 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9865 hERG inhibition (predictor II) Non-inhibitor 0.963
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-01ox-9500000000-78743263af9d9830987c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0159-0900000000-dcf0fc010452b206ea8d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-98ea25df888efbea7e5e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-030s-5900000000-db1b903e68be07e7b82f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a73-9200000000-bd38185e8a094c31abb2 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abd-9200000000-084aad50a8cee37dd53a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9100000000-dde5df1d62c3638787b1 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]- 137.7717 predictedDeepCCS 1.0 (2019) [M+H]+ 139.99245 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.90497 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHyaluronate 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
2. DetailsChondroitinase-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
3. DetailsHyaluronate 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
4. DetailsAlginate 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