2,3-Di-O-Sulfo-Alpha-D-Glucopyranose
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Identification
- Generic Name
- 2,3-Di-O-Sulfo-Alpha-D-Glucopyranose
- DrugBank Accession Number
- DB02879
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 340.282
Monoisotopic: 339.977017228 - Chemical Formula
- C6H12O12S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U47 kDa membrane antigen Not Available Treponema pallidum (strain Nichols) - 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 hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Hexoses
- Alternative Parents
- Sulfuric acid monoesters / Oxanes / Alkyl sulfates / Secondary alcohols / Hemiacetals / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organic oxide / Organic sulfuric acid or derivatives / Organoheterocyclic compound / Oxacycle
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ORUZACWROKWTRH-DVKNGEFBSA-N
- InChI
- InChI=1S/C6H12O12S2/c7-1-2-3(8)4(17-19(10,11)12)5(6(9)16-2)18-20(13,14)15/h2-9H,1H2,(H,10,11,12)(H,13,14,15)/t2-,3-,4+,5-,6+/m1/s1
- IUPAC Name
- [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(sulfooxy)oxan-3-yl]oxidanesulfonic acid
- SMILES
- [H][C@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(OS(O)(=O)=O)[C@@]1([H])OS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447561
- PubChem Substance
- 46507774
- ChemSpider
- 394615
- ZINC
- ZINC000031976877
- PDBe Ligand
- PDX
- PDB Entries
- 1o75 / 5ebz
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 10.3 mg/mL ALOGPS logP -2.5 ALOGPS logP -6.8 Chemaxon logS -1.5 ALOGPS pKa (Strongest Acidic) -2.6 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 197.12 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 55.91 m3·mol-1 Chemaxon Polarizability 26.32 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 - 0.8028 Blood Brain Barrier + 0.8918 Caco-2 permeable - 0.6524 P-glycoprotein substrate Non-substrate 0.8052 P-glycoprotein inhibitor I Non-inhibitor 0.6105 P-glycoprotein inhibitor II Non-inhibitor 0.9725 Renal organic cation transporter Non-inhibitor 0.8991 CYP450 2C9 substrate Non-substrate 0.8653 CYP450 2D6 substrate Non-substrate 0.8247 CYP450 3A4 substrate Non-substrate 0.6007 CYP450 1A2 substrate Non-inhibitor 0.824 CYP450 2C9 inhibitor Non-inhibitor 0.8502 CYP450 2D6 inhibitor Non-inhibitor 0.9036 CYP450 2C19 inhibitor Non-inhibitor 0.8477 CYP450 3A4 inhibitor Non-inhibitor 0.9851 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9694 Ames test Non AMES toxic 0.5881 Carcinogenicity Non-carcinogens 0.6272 Biodegradation Ready biodegradable 0.7191 Rat acute toxicity 2.2303 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8248 hERG inhibition (predictor II) Non-inhibitor 0.8283
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ap4-9584000000-37b79531134131fac10a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dl-0009000000-1cad1fd2b5bd052d7458 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-7e4683d90fdeb0c0faa0 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0259000000-40de9c17a3446f8da72f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000b-3193000000-acdc231aa32ad70d97de Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01vo-9580000000-a1f088bb042898129344 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0k9t-9280000000-974bb6ae4b9694880791 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]- 162.30724 predictedDeepCCS 1.0 (2019) [M+H]+ 164.68248 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.59514 predictedDeepCCS 1.0 (2019)
Targets
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1. Details47 kDa membrane antigen
- Kind
- Protein
- Organism
- Treponema pallidum (strain Nichols)
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- This antigen is a pathogen-specific membrane immunogen. Most abundant of the membrane lipoproteins, only found so far in pathogenic treponemes, suggesting that it is an important structural moiety ...
- Gene Name
- Not Available
- Uniprot ID
- P29723
- Uniprot Name
- 47 kDa membrane antigen
- Molecular Weight
- 47664.955 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52