O2-Sulfo-Glucuronic Acid
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Identification
- Generic Name
- O2-Sulfo-Glucuronic Acid
- DrugBank Accession Number
- DB02264
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 274.203
Monoisotopic: 273.99946723 - Chemical Formula
- C6H10O10S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFibroblast growth factor 1 Not Available Humans UHepatocyte growth factor Not Available Humans UHeparan sulfate glucosamine 3-O-sulfotransferase 3A1 Not Available Humans UComplement control protein C3 Not Available VACV - 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 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 / Sulfuric acid monoesters / Pyrans / Oxanes / Monosaccharides / Alkyl sulfates / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds show 5 more
- Substituents
- 1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glucuronic acid or derivatives / Hemiacetal show 15 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- COJBCAMFZDFGFK-VCSGLWQLSA-N
- InChI
- InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1
- IUPAC Name
- (2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(sulfooxy)oxane-2-carboxylic acid
- SMILES
- [H][C@@]1(O)O[C@@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1axm / 1bfb / 1bfc / 1e0o / 1fq9 / 1g5n / 1gmn / 1gmo / 1hpn / 1qqp … show 64 more
Clinical Trials
- Clinical Trials
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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 78.2 mg/mL ALOGPS logP -1.6 ALOGPS logP -4.5 Chemaxon logS -0.54 ALOGPS pKa (Strongest Acidic) -2.1 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 170.82 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.78 m3·mol-1 Chemaxon Polarizability 21.39 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 - 0.8211 Blood Brain Barrier + 0.8119 Caco-2 permeable - 0.6572 P-glycoprotein substrate Non-substrate 0.7722 P-glycoprotein inhibitor I Non-inhibitor 0.7246 P-glycoprotein inhibitor II Non-inhibitor 0.9873 Renal organic cation transporter Non-inhibitor 0.9467 CYP450 2C9 substrate Non-substrate 0.872 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Non-substrate 0.6651 CYP450 1A2 substrate Non-inhibitor 0.7833 CYP450 2C9 inhibitor Non-inhibitor 0.8617 CYP450 2D6 inhibitor Non-inhibitor 0.9085 CYP450 2C19 inhibitor Non-inhibitor 0.8522 CYP450 3A4 inhibitor Non-inhibitor 0.9668 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9836 Ames test Non AMES toxic 0.7458 Carcinogenicity Non-carcinogens 0.5212 Biodegradation Not ready biodegradable 0.5084 Rat acute toxicity 2.2036 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9139 hERG inhibition (predictor II) Non-inhibitor 0.8507
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ar9-5940000000-da1ba47b869d70bdddf2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0090000000-ed6f2f0f0bad31193545 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-7032e0b6fd0d542e52b2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-2590000000-c1c0b6265560bbda7697 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9340000000-2ec6403bd17227b5b656 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ikm-9700000000-d6b2cdb7e8c6168d2ba9 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9200000000-26d51b873e32d2675523 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]- 154.34932 predictedDeepCCS 1.0 (2019) [M+H]+ 156.59972 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.73062 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsFibroblast growth factor 1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Plays an important role in the regulation of cell survival, cell division, angiogenesis, cell differentiation and cell migration. Functions as a potent mitogen in vitro. Acts as a ligand for FGFR1 and integrins. Binds to FGFR1 in the presence of heparin leading to FGFR1 dimerization and activation via sequential autophosphorylation on tyrosine residues which act as docking sites for interacting proteins, leading to the activation of several signaling cascades. Binds to integrin ITGAV:ITGB3. Its binding to integrin, subsequent ternary complex formation with integrin and FGFR1, and the recruitment of PTPN11 to the complex are essential for FGF1 signaling. Induces the phosphorylation and activation of FGFR1, FRS2, MAPK3/ERK1, MAPK1/ERK2 and AKT1 (PubMed:18441324, PubMed:20422052). Can induce angiogenesis (PubMed:23469107)
- Specific Function
- fibroblast growth factor receptor binding
- Gene Name
- FGF1
- Uniprot ID
- P05230
- Uniprot Name
- Fibroblast growth factor 1
- Molecular Weight
- 17459.58 Da
References
2. DetailsHepatocyte growth factor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Potent mitogen for mature parenchymal hepatocyte cells, seems to be a hepatotrophic factor, and acts as a growth factor for a broad spectrum of tissues and cell types (PubMed:20624990). Activating ligand for the receptor tyrosine kinase MET by binding to it and promoting its dimerization (PubMed:15167892, PubMed:20977675). Activates MAPK signaling following TMPRSS13 cleavage and activation (PubMed:20977675)
- Specific Function
- chemoattractant activity
- Gene Name
- HGF
- Uniprot ID
- P14210
- Uniprot Name
- Hepatocyte growth factor
- Molecular Weight
- 83133.115 Da
References
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) to catalyze the transfer of a sulfo group to an N-unsubstituted glucosamine linked to a 2-O-sulfo iduronic acid unit on heparan sulfate (PubMed:10520990, PubMed:10608887, PubMed:15304505, PubMed:9988768). Catalyzes the O-sulfation of glucosamine in IdoUA2S-GlcNS and also in IdoUA2S-GlcNH2 (PubMed:10520990, PubMed:15304505, PubMed:9988768). The substrate-specific O-sulfation generates an enzyme-modified heparan sulfate which acts as a binding receptor to Herpes simplex virus-1 (HSV-1) and permits its entry (PubMed:10520990). Unlike HS3ST1/3-OST-1, does not convert non-anticoagulant heparan sulfate to anticoagulant heparan sulfate (PubMed:10520990)
- Specific Function
- [heparan sulfate]-glucosamine 3-sulfotransferase 1 activity
- Gene Name
- HS3ST3A1
- Uniprot ID
- Q9Y663
- Uniprot Name
- Heparan sulfate glucosamine 3-O-sulfotransferase 3A1
- Molecular Weight
- 44899.155 Da
References
4. DetailsComplement control protein C3
- Kind
- Protein
- Organism
- VACV
- Pharmacological action
- Unknown
- General Function
- Serves to protect the virus against complement attack by inhibiting both classical and alternative pathways of complement activation. Binds C3b and C4b.
- Specific Function
- complement binding
- Gene Name
- Not Available
- Uniprot ID
- P68638
- Uniprot Name
- Complement control protein C3
- Molecular Weight
- 28629.03 Da
References
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:13