NAV

O2-Sulfo-Glucuronic Acid

Identification

Generic Name
O2-Sulfo-Glucuronic Acid
DrugBank Accession Number
DB02264
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 274.203
Monoisotopic: 273.99946723
Chemical Formula
C6H10O10S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFibroblast growth factor 1Not AvailableHumans
UHepatocyte growth factorNot AvailableHumans
UHeparan sulfate glucosamine 3-O-sulfotransferase 3A1Not AvailableHumans
UComplement control protein C3Not AvailableVACV
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 glucuronic acid derivatives. These are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Glucuronic acid derivatives
Alternative Parents
Beta hydroxy acids and derivatives / Sulfuric acid monoesters / Pyrans / Oxanes / Monosaccharides / Alkyl sulfates / Secondary alcohols / Hemiacetals / 1,2-diols / Oxacyclic compounds
show 5 more
Substituents
1,2-diol / Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Glucuronic acid or derivatives / Hemiacetal
show 15 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
COJBCAMFZDFGFK-VCSGLWQLSA-N
InChI
InChI=1S/C6H10O10S/c7-1-2(8)4(16-17(12,13)14)6(11)15-3(1)5(9)10/h1-4,6-8,11H,(H,9,10)(H,12,13,14)/t1-,2-,3+,4+,6+/m0/s1
IUPAC Name
(2R,3S,4S,5R,6R)-3,4,6-trihydroxy-5-(sulfooxy)oxane-2-carboxylic acid
SMILES
[H][C@@]1(O)O[C@@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OS(O)(=O)=O

References

General References
Not Available
PubChem Compound
444390
PubChem Substance
46504842
ChemSpider
392333
ChEBI
43453
ZINC
ZINC000004096028
PDBe Ligand
IDS
PDB Entries
1axm / 1bfb / 1bfc / 1e0o / 1fq9 / 1g5n / 1gmn / 1gmo / 1hpn / 1qqp …
show 63 more

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 Solubility78.2 mg/mLALOGPS
logP-1.6ALOGPS
logP-4.5Chemaxon
logS-0.54ALOGPS
pKa (Strongest Acidic)-2.1Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area170.82 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity45.78 m3·mol-1Chemaxon
Polarizability21.39 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8211
Blood Brain Barrier+0.8119
Caco-2 permeable-0.6572
P-glycoprotein substrateNon-substrate0.7722
P-glycoprotein inhibitor INon-inhibitor0.7246
P-glycoprotein inhibitor IINon-inhibitor0.9873
Renal organic cation transporterNon-inhibitor0.9467
CYP450 2C9 substrateNon-substrate0.872
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateNon-substrate0.6651
CYP450 1A2 substrateNon-inhibitor0.7833
CYP450 2C9 inhibitorNon-inhibitor0.8617
CYP450 2D6 inhibitorNon-inhibitor0.9085
CYP450 2C19 inhibitorNon-inhibitor0.8522
CYP450 3A4 inhibitorNon-inhibitor0.9668
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9836
Ames testNon AMES toxic0.7458
CarcinogenicityNon-carcinogens0.5212
BiodegradationNot ready biodegradable0.5084
Rat acute toxicity2.2036 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9139
hERG inhibition (predictor II)Non-inhibitor0.8507
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

Targets

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Details1. Fibroblast growth factor 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
S100 protein binding
Specific Function
Plays an important role in the regulation of cell survival, cell division, angiogenesis, cell differentiation and cell migration. Functions as potent mitogen in vitro.
Gene Name
FGF1
Uniprot ID
P05230
Uniprot Name
Fibroblast growth factor 1
Molecular Weight
17459.58 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]
Details2. Hepatocyte growth factor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Potent mitogen for mature parenchymal hepatocyte cells, seems to be a hepatotrophic factor, and acts as a growth factor for a broad spectrum of tissues and cell types. Activating ligand for the rec...
Gene Name
HGF
Uniprot ID
P14210
Uniprot Name
Hepatocyte growth factor
Molecular Weight
83133.115 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]
Details3. Heparan sulfate glucosamine 3-O-sulfotransferase 3A1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sulfotransferase activity
Specific Function
Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) to catalyze the transfer of a sulfo group to an N-unsubstituted glucosamine linked to a 2-O-sulfo iduronic acid unit on heparan ...
Gene Name
HS3ST3A1
Uniprot ID
Q9Y663
Uniprot Name
Heparan sulfate glucosamine 3-O-sulfotransferase 3A1
Molecular Weight
44899.155 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]
Details4. Complement control protein C3
Kind
Protein
Organism
VACV
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Serves to protect the virus against complement attack by inhibiting both classical and alternative pathways of complement activation. Binds C3b and C4b.
Gene Name
Not Available
Uniprot ID
P68638
Uniprot Name
Complement control protein C3
Molecular Weight
28629.03 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 July 02, 2020 13:13