NAV

Ara-Alpha(1,3)-Xyl

Identification

Generic Name
Ara-Alpha(1,3)-Xyl
DrugBank Accession Number
DB03870
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 282.2445
Monoisotopic: 282.095082174
Chemical Formula
C10H18O9
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UIntracellular exo-alpha-(1->5)-L-arabinofuranosidaseNot AvailableGeobacillus stearothermophilus
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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
O-glycosyl compounds
Alternative Parents
Disaccharides / Oxanes / Tetrahydrofurans / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Disaccharide / Hemiacetal / Hydrocarbon derivative / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
glycosylxylose (CHEBI:43589)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XAQWBYJKZNCZPL-DBMHWZGKSA-N
InChI
InChI=1S/C10H18O9/c11-1-4-5(13)6(14)10(18-4)19-8-3(12)2-17-9(16)7(8)15/h3-16H,1-2H2/t3-,4+,5+,6-,7-,8+,9-,10+/m1/s1
IUPAC Name
(2R,3R,4S,5R)-4-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}oxane-2,3,5-triol
SMILES
[H][C@@]1(CO)O[C@@]([H])(O[C@@]2([H])[C@]([H])(O)CO[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
448208
PubChem Substance
46507065
ChemSpider
395081
ZINC
ZINC000005851434
PDBe Ligand
KHO

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 Solubility643.0 mg/mLALOGPS
logP-2.9ALOGPS
logP-3.4Chemaxon
logS0.36ALOGPS
pKa (Strongest Acidic)11.27Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area149.07 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity56.41 m3·mol-1Chemaxon
Polarizability25.94 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7497
Blood Brain Barrier+0.6656
Caco-2 permeable-0.8883
P-glycoprotein substrateNon-substrate0.5892
P-glycoprotein inhibitor INon-inhibitor0.8603
P-glycoprotein inhibitor IINon-inhibitor0.9649
Renal organic cation transporterNon-inhibitor0.8574
CYP450 2C9 substrateNon-substrate0.8657
CYP450 2D6 substrateNon-substrate0.8639
CYP450 3A4 substrateNon-substrate0.6917
CYP450 1A2 substrateNon-inhibitor0.9404
CYP450 2C9 inhibitorNon-inhibitor0.963
CYP450 2D6 inhibitorNon-inhibitor0.9326
CYP450 2C19 inhibitorNon-inhibitor0.9341
CYP450 3A4 inhibitorNon-inhibitor0.9748
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9381
Ames testNon AMES toxic0.9315
CarcinogenicityNon-carcinogens0.9604
BiodegradationReady biodegradable0.7001
Rat acute toxicity1.1871 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9492
hERG inhibition (predictor II)Non-inhibitor0.9013
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-MSsplash10-0fk9-6390000000-be22c803497562f40f75
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00lr-0970000000-8b6b208f2845c3139e38
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-1920000000-19b778933c7714eafcaa
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03yr-9810000000-b35fb063b38ae0820199
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9720000000-945b8827bffcb1e40db0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bti-9250000000-20651a4b2e402963f25d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac3-8930000000-6f16c19734fa362bafe6
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]-152.9468
predicted
DeepCCS 1.0 (2019)
[M+H]+154.77168
predicted
DeepCCS 1.0 (2019)
[M+Na]+160.39134
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Intracellular exo-alpha-(1->5)-L-arabinofuranosidase
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Alpha-l-arabinofuranosidase activity
Specific Function
Involved in the degradation of arabinan and is a key enzyme in the complete degradation of the plant cell wall. Catalyzes the cleavage of terminal alpha-(1->5)-arabinofuranosyl bonds in different h...
Gene Name
abfA
Uniprot ID
Q9XBQ3
Uniprot Name
Intracellular exo-alpha-(1->5)-L-arabinofuranosidase
Molecular Weight
57211.635 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