You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name1,4-Dideoxy-5-Dehydro-O2-Sulfo-Glucuronic Acid
Accession NumberDB03981  (EXPT03166)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 240.188
Monoisotopic: 239.993987922
Chemical FormulaC6H8O8S
InChI KeySLBOXLMLDIGNGG-NQXXGFSBSA-N
InChI
InChI=1S/C6H8O8S/c7-3-1-4(6(8)9)13-2-5(3)14-15(10,11)12/h1,3,5,7H,2H2,(H,8,9)(H,10,11,12)/t3-,5-/m1/s1
IUPAC Name
(3R,4R)-4-hydroxy-3-(sulfooxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES
O[C@@H]1C=C(OC[C@H]1OS(O)(=O)=O)C(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrans
SubclassPyran Carboxylic Acids and Derivatives
Direct parentPyran Carboxylic Acids and Derivatives
Alternative parentsSulfuric Acid Monoesters; Secondary Alcohols; Polyamines; Enolates; Carboxylic Acids
Substituentssulfuric acid monoester; sulfate-ester; sulfuric acid derivative; secondary alcohol; carboxylic acid derivative; polyamine; enolate; carboxylic acid; alcohol
Classification descriptionThis compound belongs to the pyran carboxylic acids and derivatives. These are compounds containing a pyran ring which bears a carboxylic acid group (or a derivative thereof).
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 + 0.5937
Blood Brain Barrier + 0.8633
Caco-2 permeable - 0.6346
P-glycoprotein substrate Non-substrate 0.7339
P-glycoprotein inhibitor I Inhibitor 0.5155
P-glycoprotein inhibitor II Non-inhibitor 0.9892
Renal organic cation transporter Non-inhibitor 0.8978
CYP450 2C9 substrate Non-substrate 0.8861
CYP450 2D6 substrate Non-substrate 0.8294
CYP450 3A4 substrate Non-substrate 0.5864
CYP450 1A2 substrate Non-inhibitor 0.7895
CYP450 2C9 substrate Non-inhibitor 0.8179
CYP450 2D6 substrate Non-inhibitor 0.8883
CYP450 2C19 substrate Non-inhibitor 0.7951
CYP450 3A4 substrate Non-inhibitor 0.9895
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.963
Ames test Non AMES toxic 0.5403
Carcinogenicity Non-carcinogens 0.6387
Biodegradation Ready biodegradable 0.6335
Rat acute toxicity 2.3128 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8954
hERG inhibition (predictor II) Non-inhibitor 0.8606
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.32e+01 g/lALOGPS
logP-1.8ALOGPS
logP-3.6ChemAxon
logS-0.86ALOGPS
pKa (strongest acidic)-2.1ChemAxon
pKa (strongest basic)-3.4ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count7ChemAxon
hydrogen donor count3ChemAxon
polar surface area130.36ChemAxon
rotatable bond count3ChemAxon
refractivity45.11ChemAxon
polarizability19.36ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936854
PubChem Substance46508196
ChemSpider2632204
HETUAP
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Annexin A5

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Annexin A5 P08758 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. 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

2. Fibroblast growth factor 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fibroblast growth factor 2 P09038 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. Heparan sulfate glucosamine 3-O-sulfotransferase 3A1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Heparan sulfate glucosamine 3-O-sulfotransferase 3A1 Q9Y663 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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23