L-Xylopyranose

Identification

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Name
L-Xylopyranose
Accession Number
DB03911  (EXPT02070)
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: 150.1299
Monoisotopic: 150.05282343
Chemical Formula
C5H10O5
InChI Key
SRBFZHDQGSBBOR-CZBDKTQLSA-N
InChI
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m0/s1
IUPAC Name
(3S,4R,5S)-oxane-2,3,4,5-tetrol
SMILES
O[C@H]1COC(O)[C@@H](O)[C@@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UXylose isomeraseNot AvailableStreptomyces rubiginosus
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
439509
PubChem Substance
46508015
ChemSpider
388606
ChEBI
59275
ChEMBL
CHEMBL1374069
HET
LXC

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 Solubility1220.0 mg/mLALOGPS
logP-2.6ALOGPS
logP-2.3ChemAxon
logS0.91ALOGPS
pKa (Strongest Acidic)11.31ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity29.96 m3·mol-1ChemAxon
Polarizability13.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.6978
Blood Brain Barrier-0.5058
Caco-2 permeable-0.8326
P-glycoprotein substrateNon-substrate0.6088
P-glycoprotein inhibitor INon-inhibitor0.9578
P-glycoprotein inhibitor IINon-inhibitor0.9963
Renal organic cation transporterNon-inhibitor0.9178
CYP450 2C9 substrateNon-substrate0.8612
CYP450 2D6 substrateNon-substrate0.8864
CYP450 3A4 substrateNon-substrate0.6601
CYP450 1A2 substrateNon-inhibitor0.9791
CYP450 2C9 inhibitorNon-inhibitor0.978
CYP450 2D6 inhibitorNon-inhibitor0.9604
CYP450 2C19 inhibitorNon-inhibitor0.976
CYP450 3A4 inhibitorNon-inhibitor0.9807
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9899
Ames testNon AMES toxic0.8533
CarcinogenicityNon-carcinogens0.9662
BiodegradationReady biodegradable0.9397
Rat acute toxicity1.1899 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9815
hERG inhibition (predictor II)Non-inhibitor0.9533
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 pentoses. These are monosaccharides in which the carbohydrate moiety contains five carbon atoms.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Pentoses
Alternative Parents
Oxanes / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Hydrocarbon derivatives
Substituents
Pentose monosaccharide / Oxane / Secondary alcohol / Hemiacetal / Oxacycle / Organoheterocyclic compound / Polyol / Hydrocarbon derivative / Alcohol / Aliphatic heteromonocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
L-xylose (CHEBI:59275)

Targets

Kind
Protein
Organism
Streptomyces rubiginosus
Pharmacological action
Unknown
General Function
Xylose isomerase activity
Specific Function
Involved in D-xylose catabolism.
Gene Name
xylA
Uniprot ID
P24300
Uniprot Name
Xylose isomerase
Molecular Weight
43226.915 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 June 04, 2019 05:57