1,4-dithio-beta-D-glucopyranose

Identification

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Name
1,4-dithio-beta-D-glucopyranose
Accession Number
DB03857  (EXPT02958)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 1,4-deoxy-1,4-dithio-beta-D-glucopyranose
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 212.287
Monoisotopic: 212.017700252
Chemical Formula
C6H12O4S2
InChI Key
MUOMBPNNVXJUGT-UKFBFLRUSA-N
InChI
InChI=1S/C6H12O4S2/c7-1-2-5(11)3(8)4(9)6(12)10-2/h2-9,11-12H,1H2/t2-,3-,4-,5-,6+/m1/s1
IUPAC Name
(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-2,5-disulfanyloxane-3,4-diol
SMILES
OC[C@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1S

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEndoglucanase FNot AvailableClostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
445999
PubChem Substance
46506389
ChemSpider
393475
HET
SSG
PDB Entries
1f9o / 1h5v / 1ocj / 1uoz

Clinical Trials

Clinical Trials
Not Available

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 Solubility8.09 mg/mLALOGPS
logP-0.41ALOGPS
logP-1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area69.92 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.35 m3·mol-1ChemAxon
Polarizability20.36 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

Taxonomy

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 / Oxacyclic compounds / Alkylthiols / Primary alcohols / Hydrocarbon derivatives
Substituents
Oxane / Monosaccharide / Secondary alcohol / Oxacycle / Organoheterocyclic compound / Alkylthiol / Hydrocarbon derivative / Primary alcohol / Organosulfur compound / Alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:25