NAV

L-Xylopyranose

Identification

Generic Name
L-Xylopyranose
DrugBank Accession Number
DB03911
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 150.1299
Monoisotopic: 150.05282343
Chemical Formula
C5H10O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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

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 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
Alcohol / Aliphatic heteromonocyclic compound / Hemiacetal / Hydrocarbon derivative / Organoheterocyclic compound / Oxacycle / Oxane / Pentose monosaccharide / Polyol / Secondary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
L-xylose (CHEBI:59275)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
439509
PubChem Substance
46508015
ChemSpider
388606
ChEBI
59275
ChEMBL
CHEMBL1374069
PDBe Ligand
LXC

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 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
Polarizability13.28 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-MSsplash10-05al-9300000000-73d0d716ea47fc77a7ae
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0900000000-10bacfb51d10011271fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000j-9400000000-2830973d608b815ba6dc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9100000000-8c4c49ea22df82c1a4a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052o-9000000000-5383979d7d1740e14014
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-9000000000-e6bb56a82f55d73cac1c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-8c74ff34db7d039ae61d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.4786907
predicted
DarkChem Lite v0.1.0
[M-H]-132.01823
predicted
DeepCCS 1.0 (2019)
[M+H]+129.0932907
predicted
DarkChem Lite v0.1.0
[M+H]+134.12086
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.2592907
predicted
DarkChem Lite v0.1.0
[M+Na]+141.4807
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Xylose isomerase
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. [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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52