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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEndoglucanase GNot AvailableClostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
UEndoglucanase 5ANot AvailableBacillus agaradhaerens
UEndoglucanase FNot AvailableClostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
UPossible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)Not AvailableMycobacterium 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
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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
PubChem Compound
445564
PubChem Substance
46504652
ChemSpider
393171
PDBe Ligand
SGC
PDB Entries
1e5j / 1fce / 1g9j / 1gz1 / 1h5v / 1kfg / 1oc5 / 1oc7 / 1ocj / 1p6w
show 22 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility53.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-2ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area90.15 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.13 m3·mol-1ChemAxon
Polarizability18.36 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
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