4,6-Dideoxyglucose

Identification

Name
4,6-Dideoxyglucose
Accession Number
DB01841  (EXPT01604)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 148.1571
Monoisotopic: 148.073558872
Chemical Formula
C6H12O4
InChI Key
BJBURJZEESAQPG-MOJAZDJTSA-N
InChI
InChI=1S/C6H12O4/c1-3-2-4(7)5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6+/m1/s1
IUPAC Name
(2S,3R,4S,6R)-6-methyloxane-2,3,4-triol
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UNeopullulanase 1Not AvailableThermoactinomyces vulgaris
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus sp. (strain 1011)
UGlucan 1,4-alpha-maltohexaosidaseNot AvailableBacillus sp. (strain 707)
UAlpha-amylaseNot AvailableBacillus subtilis (strain 168)
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus circulans
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
5288437
PubChem Substance
46507152
ChemSpider
4450626
HET
GLD
PDB Entries
1e3z / 1ua7 / 1uh3 / 1uks / 1ukt / 1v3l / 1v3m / 1wpc / 3bc9

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 Solubility904.0 mg/mLALOGPS
logP-1.8ALOGPS
logP-1.2ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)11.33ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.28 m3·mol-1ChemAxon
Polarizability14.6 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5321
Blood Brain Barrier+0.5292
Caco-2 permeable-0.769
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9371
P-glycoprotein inhibitor IINon-inhibitor0.9952
Renal organic cation transporterNon-inhibitor0.9506
CYP450 2C9 substrateNon-substrate0.8031
CYP450 2D6 substrateNon-substrate0.8499
CYP450 3A4 substrateNon-substrate0.6324
CYP450 1A2 substrateNon-inhibitor0.9655
CYP450 2C9 inhibitorNon-inhibitor0.9701
CYP450 2D6 inhibitorNon-inhibitor0.9559
CYP450 2C19 inhibitorNon-inhibitor0.9637
CYP450 3A4 inhibitorNon-inhibitor0.9539
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9885
Ames testNon AMES toxic0.7654
CarcinogenicityNon-carcinogens0.9585
BiodegradationReady biodegradable0.8112
Rat acute toxicity1.5566 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9753
hERG inhibition (predictor II)Non-inhibitor0.9631
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxanes
Sub Class
Not Available
Direct Parent
Oxanes
Alternative Parents
Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
Oxane / Secondary alcohol / Hemiacetal / 1,2-diol / Oxacycle / Polyol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Thermoactinomyces vulgaris
Pharmacological action
Unknown
General Function
Neopullulanase activity
Specific Function
Endohydrolysis of 1,4-alpha-glucosidic linkages in pullulan to form panose. Also hydrolyzes cyclodextrins.
Gene Name
tvaI
Uniprot ID
Q60053
Uniprot Name
Neopullulanase 1
Molecular Weight
74295.435 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]
Kind
Protein
Organism
Bacillus sp. (strain 1011)
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
cgt
Uniprot ID
P05618
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78340.03 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]
Kind
Protein
Organism
Bacillus sp. (strain 707)
Pharmacological action
Unknown
General Function
Glucan 1,4-alpha-maltohexaosidase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P19571
Uniprot Name
Glucan 1,4-alpha-maltohexaosidase
Molecular Weight
59008.445 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]
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
amyE
Uniprot ID
P00691
Uniprot Name
Alpha-amylase
Molecular Weight
72377.4 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]
Kind
Protein
Organism
Bacillus circulans
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P30920
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78046.265 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 December 01, 2017 14:49