NAV

1,4-Dideoxy-O2-Sulfo-Glucuronic Acid

Identification

Generic Name
1,4-Dideoxy-O2-Sulfo-Glucuronic Acid
DrugBank Accession Number
DB03935
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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFibroblast growth factor 2Not AvailableHumans
UAnnexin A5Not AvailableHumans
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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-TVSWGBMESA-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+/m1/s1
IUPAC Name
(2R,3R,4S,5R,6S)-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
49867144
PubChem Substance
46508396
ChemSpider
25057911
ZINC
ZINC000034920355
PDBe Ligand
IDU
PDB Entries
1fq9 / 2brs / 2wnu

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
Polarizability21.52 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5658
Blood Brain Barrier+0.8738
Caco-2 permeable-0.6499
P-glycoprotein substrateNon-substrate0.6899
P-glycoprotein inhibitor INon-inhibitor0.5468
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterNon-inhibitor0.922
CYP450 2C9 substrateNon-substrate0.8865
CYP450 2D6 substrateNon-substrate0.8294
CYP450 3A4 substrateNon-substrate0.5957
CYP450 1A2 substrateNon-inhibitor0.8078
CYP450 2C9 inhibitorNon-inhibitor0.8639
CYP450 2D6 inhibitorNon-inhibitor0.9024
CYP450 2C19 inhibitorNon-inhibitor0.8342
CYP450 3A4 inhibitorNon-inhibitor0.985
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9878
Ames testNon AMES toxic0.5746
CarcinogenicityNon-carcinogens0.6436
BiodegradationReady biodegradable0.5809
Rat acute toxicity2.2465 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9332
hERG inhibition (predictor II)Non-inhibitor0.8185
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

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Fibroblast growth factor 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ligand-dependent nuclear receptor transcription coactivator activity
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
FGF2
Uniprot ID
P09038
Uniprot Name
Fibroblast growth factor 2
Molecular Weight
30769.715 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. Annexin A5
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Phospholipid binding
Specific Function
This protein is an anticoagulant protein that acts as an indirect inhibitor of the thromboplastin-specific complex, which is involved in the blood coagulation cascade.
Gene Name
ANXA5
Uniprot ID
P08758
Uniprot Name
Annexin A5
Molecular Weight
35936.375 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]
  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. [Article]

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