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Identification
Namealpha-D-Xylopyranose
Accession NumberDB03389  (EXPT03270)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 150.1299
Monoisotopic: 150.05282343
Chemical FormulaC5H10O5
InChI KeySRBFZHDQGSBBOR-LECHCGJUSA-N
InChI
InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5+/m1/s1
IUPAC Name
(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol
SMILES
O[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassMonosaccharides
Direct parentHexoses
Alternative parentsOxanes; Secondary Alcohols; 1,2-Diols; Hemiacetals; Polyamines
Substituentsoxane; hemiacetal; polyol; 1,2-diol; secondary alcohol; polyamine; ether; alcohol
Classification descriptionThis compound belongs to the hexoses. These are monosaccharides in which the sugar unit is a hexose.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption - 0.6978
Blood Brain Barrier - 0.5058
Caco-2 permeable - 0.8326
P-glycoprotein substrate Non-substrate 0.6088
P-glycoprotein inhibitor I Non-inhibitor 0.9578
P-glycoprotein inhibitor II Non-inhibitor 0.9963
Renal organic cation transporter Non-inhibitor 0.9178
CYP450 2C9 substrate Non-substrate 0.8612
CYP450 2D6 substrate Non-substrate 0.8864
CYP450 3A4 substrate Non-substrate 0.6601
CYP450 1A2 substrate Non-inhibitor 0.9791
CYP450 2C9 substrate Non-inhibitor 0.978
CYP450 2D6 substrate Non-inhibitor 0.9604
CYP450 2C19 substrate Non-inhibitor 0.976
CYP450 3A4 substrate Non-inhibitor 0.9807
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9899
Ames test Non AMES toxic 0.8533
Carcinogenicity Non-carcinogens 0.9662
Biodegradation Ready biodegradable 0.9397
Rat acute toxicity 1.1899 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9815
hERG inhibition (predictor II) Non-inhibitor 0.9533
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1220.0ALOGPS
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
Polarizability13.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC02205
ChEBI28518
ChEMBL
HETXYS
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chondroitinase-B

Kind: protein

Organism: Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)

Pharmacological action: unknown

Components

Name UniProt ID Details
Chondroitinase-B Q46079 Details

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
  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

2. Chondroitinase-AC

Kind: protein

Organism: Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)

Pharmacological action: unknown

Components

Name UniProt ID Details
Chondroitinase-AC Q59288 Details

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
  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

3. Exoglucanase/xylanase

Kind: protein

Organism: Cellulomonas fimi

Pharmacological action: unknown

Components

Name UniProt ID Details
Exoglucanase/xylanase P07986 Details

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
  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

4. Aldose 1-epimerase

Kind: protein

Organism: Lactococcus lactis

Pharmacological action: unknown

Components

Name UniProt ID Details
Aldose 1-epimerase Q9ZB17 Details

5. Endo-beta-1,4-xylanase

Kind: protein

Organism: Cellvibrio japonicus

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-beta-1,4-xylanase Q59675 Details

6. Reducing end xylose-releasing exo-oligoxylanase

Kind: protein

Organism: Bacillus halodurans (strain ATCC BAA-125 / DSM 18197 / FERM 7344 / JCM 9153 / C-125)

Pharmacological action: unknown

Components

Name UniProt ID Details
Reducing end xylose-releasing exo-oligoxylanase Q9KB30 Details

7. Endo-1,4-beta-xylanase

Kind: protein

Organism: Geobacillus stearothermophilus

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase P40943 Details

8. Endo-1,4-beta-xylanase

Kind: protein

Organism: Bacillus agaradhaerens

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase Q7SIE2 Details

9. Endo-1,4-beta-xylanase A

Kind: protein

Organism: Clostridium stercorarium

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase A Q8GJ44 Details

10. Endo-1,4-beta-xylanase A

Kind: protein

Organism: Streptomyces lividans

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase A P26514 Details

11. Endo-1,4-beta-xylanase

Kind: protein

Organism: Bacillus circulans

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase P09850 Details

12. Hydrolase

Kind: protein

Organism: Streptomyces olivaceoviridis

Pharmacological action: unknown

Components

Name UniProt ID Details
Hydrolase Q7SI98 Details

13. Endo-1,4-beta-xylanase

Kind: protein

Organism: Pseudoalteromonas haloplanktis

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase Q8RJN8 Details

14. Lactase-phlorizin hydrolase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Lactase-phlorizin hydrolase P09848 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

15. Endoxylanase

Kind: protein

Organism: Cellvibrio mixtus

Pharmacological action: unknown

Components

Name UniProt ID Details
Endoxylanase O68541 Details

16. Beta-amylase

Kind: protein

Organism: Bacillus cereus

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-amylase P36924 Details

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
  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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21