beta-D-glucuronic acid
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Identification
- Generic Name
- beta-D-glucuronic acid
- DrugBank Accession Number
- DB03156
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 194.1394
Monoisotopic: 194.042652674 - Chemical Formula
- C6H10O7
- Synonyms
- beta-D-Glucopyranuronic acid
- GlcAb
- GlcAβ
- β-D-glucopyranuronic acid
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-AC Not Available Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290) UXylan alpha-1,2-glucuronidase Not Available Geobacillus stearothermophilus - 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
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Mixture Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image Hygienium Hand Sanitizer wipes beta-D-glucuronic acid (0.36 g/100mL) + Ethanol (70 mL/100mL) Cloth Topical Grande Gloria Production S.A. 2020-03-30 Not applicable US
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Glucuronic acid derivatives
- Alternative Parents
- Beta hydroxy acids and derivatives / Pyrans / Oxanes / Monosaccharides / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 3 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glucuronic acid or derivatives / Hemiacetal / Hydrocarbon derivative / Hydroxy acid show 9 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- D-glucopyranuronic acid (CHEBI:28860)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 00A9JB14O6
- CAS number
- 23018-83-9
- InChI Key
- AEMOLEFTQBMNLQ-QIUUJYRFSA-N
- InChI
- InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
- SMILES
- O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
References
- Synthesis Reference
Gerhard Weber, Karlheinz Schrader, "D-glucuronic acid-urea condensate preparation for smoothing human skin." U.S. Patent US4703041, issued October 27, 1987.
US4703041- General References
- Not Available
- External Links
- KEGG Compound
- C08350
- PubChem Compound
- 441478
- PubChem Substance
- 46504768
- ChemSpider
- 390202
- ChEBI
- 28860
- ChEMBL
- CHEMBL1159524
- ZINC
- ZINC000004097543
- PDBe Ligand
- BDP
- Wikipedia
- Glucuronic_acid
- PDB Entries
- 1cap / 1gqk / 1gql / 1hm3 / 1hmw / 1hua / 1loh / 1lxk / 1lxm / 1n7q … show 86 more
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Cloth Topical - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 165 °C PhysProp water solubility 485 mg/mL HMP experimental logP -2.57 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 295.0 mg/mL ALOGPS logP -2.3 ALOGPS logP -2.6 Chemaxon logS 0.18 ALOGPS pKa (Strongest Acidic) 3.21 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 127.45 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 35.79 m3·mol-1 Chemaxon Polarizability 16.37 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 - 0.578 Blood Brain Barrier + 0.5892 Caco-2 permeable - 0.7 P-glycoprotein substrate Non-substrate 0.6735 P-glycoprotein inhibitor I Non-inhibitor 0.9619 P-glycoprotein inhibitor II Non-inhibitor 0.9857 Renal organic cation transporter Non-inhibitor 0.9366 CYP450 2C9 substrate Non-substrate 0.8459 CYP450 2D6 substrate Non-substrate 0.9061 CYP450 3A4 substrate Non-substrate 0.7387 CYP450 1A2 substrate Non-inhibitor 0.9586 CYP450 2C9 inhibitor Non-inhibitor 0.977 CYP450 2D6 inhibitor Non-inhibitor 0.9713 CYP450 2C19 inhibitor Non-inhibitor 0.9793 CYP450 3A4 inhibitor Non-inhibitor 0.8309 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.97 Ames test Non AMES toxic 0.9426 Carcinogenicity Non-carcinogens 0.9428 Biodegradation Ready biodegradable 0.7998 Rat acute toxicity 1.6092 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9828 hERG inhibition (predictor II) Non-inhibitor 0.9744
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fvi-3900000000-623cfb10797e088f31a3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-3a39449d2e6aa10234be Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2900000000-48ed0829b5fce66f8d71 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-005a-2900000000-010a8307eb17a5b4a8cc Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a71-9500000000-c499dd509a03e2597d7a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9100000000-bcbcf0fb9fe4df88bc0f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0q29-9200000000-d90c328665d0b887bfa1 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]- 135.085 predictedDeepCCS 1.0 (2019) [M+H]+ 137.24315 predictedDeepCCS 1.0 (2019) [M+Na]+ 144.51854 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
- Not Available
- Specific Function
- carbohydrate binding
- Gene Name
- Not Available
- Uniprot ID
- Q54873
- Uniprot Name
- Hyaluronate lyase
- Molecular Weight
- 120770.645 Da
References
2. DetailsChondroitinase-AC
- Kind
- Protein
- Organism
- Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- carbohydrate binding
- Gene Name
- cslA
- Uniprot ID
- Q59288
- Uniprot Name
- Chondroitinase-AC
- Molecular Weight
- 79693.285 Da
References
3. DetailsXylan alpha-1,2-glucuronidase
- Kind
- Protein
- Organism
- Geobacillus stearothermophilus
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- alpha-glucuronidase activity
- Gene Name
- aguA
- Uniprot ID
- Q8VVD2
- Uniprot Name
- Xylan alpha-1,2-glucuronidase
- Molecular Weight
- 78485.96 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52