4-Thio-beta-D-glucopyranose
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Identification
- Generic Name
- 4-Thio-beta-D-glucopyranose
- DrugBank Accession Number
- DB03584
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 196.221
Monoisotopic: 196.040544184 - Chemical Formula
- C6H12O5S
- Synonyms
- 4-deoxy-4-Thio-beta-D-glucopyranose
- 4-Thio-β-D-glucopyranose
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase G Not Available Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) UEndoglucanase 5A Not Available Bacillus agaradhaerens UEndoglucanase F Not Available Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) UPossible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase) Not Available Mycobacterium tuberculosis - 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 monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- Monosaccharides
- Alternative Parents
- Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Alkylthiols / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkylthiol / Hemiacetal / Hydrocarbon derivative / Monosaccharide / Organoheterocyclic compound / Organosulfur compound / Oxacycle / Oxane
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- KGSURTOFVLAWDC-QZABAPFNSA-N
- InChI
- InChI=1S/C6H12O5S/c7-1-2-5(12)3(8)4(9)6(10)11-2/h2-10,12H,1H2/t2-,3-,4-,5-,6-/m1/s1
- IUPAC Name
- (2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
- SMILES
- [H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(S)[C@]([H])(O)[C@@]1([H])O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1e5j / 1fce / 1g9j / 1gz1 / 1h5v / 1iex / 1kfg / 1oc5 / 1oc7 / 1ocj … show 24 more
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 53.0 mg/mL ALOGPS logP -1.4 ALOGPS logP -2 Chemaxon logS -0.57 ALOGPS pKa (Strongest Acidic) 9.49 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 90.15 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 42.13 m3·mol-1 Chemaxon Polarizability 18.36 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-9800000000-0dafdae2937c7ab15a25 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01t9-0900000000-ff2783a3a2801bf0f4c6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-2900000000-e4607acba342aa83d988 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03mm-5900000000-abdb45cde9dc3b43eb81 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0bu1-9700000000-f1db6b1ae7d44883308c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0005-9100000000-1392e90cf0d0dc79d286 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-a5afed7ac6547192ef59 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]- 137.1537 predictedDeepCCS 1.0 (2019) [M+H]+ 139.38838 predictedDeepCCS 1.0 (2019) [M+Na]+ 146.39662 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoglucanase G
- Kind
- Protein
- Organism
- Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
- Pharmacological action
- Unknown
- General Function
- Cellulose binding
- Specific Function
- The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases which cut internal beta-1,4-glucosidic bonds; (2) Exocellobiohydrolases th...
- Gene Name
- celCCG
- Uniprot ID
- P37700
- Uniprot Name
- Endoglucanase G
- Molecular Weight
- 79775.34 Da
References
2. DetailsEndoglucanase 5A
- Kind
- Protein
- Organism
- Bacillus agaradhaerens
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- cel5A
- Uniprot ID
- O85465
- Uniprot Name
- Endoglucanase 5A
- Molecular Weight
- 44701.845 Da
References
3. DetailsEndoglucanase F
- Kind
- Protein
- Organism
- Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Probable endoglucanase involved in the degradation of cellulose or related beta-glucans.
- Gene Name
- celCCF
- Uniprot ID
- P37698
- Uniprot Name
- Endoglucanase F
- Molecular Weight
- 80543.885 Da
References
4. DetailsPossible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- celA1
- Uniprot ID
- Q79G13
- Uniprot Name
- Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
- Molecular Weight
- 39973.515 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52