Tyvelose

Identification

Name
Tyvelose
Accession Number
DB04028  (EXPT03143)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 3,6-dideoxy-α-D-arabino-hexopyranose
  • α-Tyv
  • α-tyvelopyranose
Categories
UNII
Not Available
CAS number
5658-12-8
Weight
Average: 148.1571
Monoisotopic: 148.073558872
Chemical Formula
C6H12O4
InChI Key
KYPWIZMAJMNPMJ-VANKVMQKSA-N
InChI
InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4+,5+,6+/m1/s1
IUPAC Name
(2S,3S,5S,6R)-6-methyloxane-2,3,5-triol
SMILES

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBifunctional tail proteinNot AvailableEnterobacteria phage P22
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
448819
PubChem Substance
46508830
ChemSpider
395504
ChEBI
59988
HET
TYV
PDB Entries
1tyu / 1tyw

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 Solubility848.0 mg/mLALOGPS
logP-1.7ALOGPS
logP-1.2ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)11.43ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.28 m3·mol-1ChemAxon
Polarizability14.35 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.5943
Blood Brain Barrier-0.6003
Caco-2 permeable-0.7543
P-glycoprotein substrateSubstrate0.5118
P-glycoprotein inhibitor INon-inhibitor0.9215
P-glycoprotein inhibitor IINon-inhibitor0.9974
Renal organic cation transporterNon-inhibitor0.9438
CYP450 2C9 substrateNon-substrate0.814
CYP450 2D6 substrateNon-substrate0.8731
CYP450 3A4 substrateNon-substrate0.6849
CYP450 1A2 substrateNon-inhibitor0.9763
CYP450 2C9 inhibitorNon-inhibitor0.985
CYP450 2D6 inhibitorNon-inhibitor0.9696
CYP450 2C19 inhibitorNon-inhibitor0.9782
CYP450 3A4 inhibitorNon-inhibitor0.9772
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.991
Ames testNon AMES toxic0.6707
CarcinogenicityNon-carcinogens0.96
BiodegradationReady biodegradable0.7637
Rat acute toxicity1.3300 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9763
hERG inhibition (predictor II)Non-inhibitor0.9629
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 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
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
Hexose monosaccharide / Oxane / Secondary alcohol / Hemiacetal / Oxacycle / Organoheterocyclic compound / Polyol / Hydrocarbon derivative / Alcohol / Aliphatic heteromonocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
tyvelose (CHEBI:59988)

Targets

Kind
Protein
Organism
Enterobacteria phage P22
Pharmacological action
Unknown
General Function
Hydrolase activity, acting on glycosyl bonds
Specific Function
Structural component of the short non-contractile tail. The tail comprises six fibers that mediate primary attachment to the host cell lipopolysaccharides (LPS) and display endorhamnosidase enzymat...
Gene Name
9
Uniprot ID
P12528
Uniprot Name
Tail fiber protein
Molecular Weight
71856.28 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 15:22