O4-Sulfonylgalactose

Identification

Name
O4-Sulfonylgalactose
Accession Number
DB02837  (EXPT01646, DB03377)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
5G2WS8D321
CAS number
Not Available
Weight
Average: 260.219
Monoisotopic: 260.020202672
Chemical Formula
C6H12O9S
InChI Key
LOTQRUGOUKUSEY-DGPNFKTASA-N
InChI
InChI=1S/C6H12O9S/c7-1-2-5(15-16(11,12)13)3(8)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m1/s1
IUPAC Name
[(2R,3R,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
SMILES
[H][[email protected]@]1(O)O[[email protected]]([H])(CO)[[email protected]]([H])(OS(O)(=O)=O)[[email protected]]([H])(O)[[email protected]@]1([H])O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMannose-binding protein CNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
446807
PubChem Substance
46507802
ChemSpider
394065
HET
G4S
PDB Entries
1car / 1ktw / 4kmb / 5ocq

Clinical Trials

Clinical Trials
Not Available

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 Solubility107.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-4.7ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area153.75 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity45.92 m3·mol-1ChemAxon
Polarizability21.49 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9391
Blood Brain Barrier+0.8333
Caco-2 permeable-0.6543
P-glycoprotein substrateNon-substrate0.781
P-glycoprotein inhibitor INon-inhibitor0.6602
P-glycoprotein inhibitor IINon-inhibitor0.9855
Renal organic cation transporterNon-inhibitor0.9127
CYP450 2C9 substrateNon-substrate0.859
CYP450 2D6 substrateNon-substrate0.8233
CYP450 3A4 substrateNon-substrate0.593
CYP450 1A2 substrateNon-inhibitor0.8116
CYP450 2C9 inhibitorNon-inhibitor0.8462
CYP450 2D6 inhibitorNon-inhibitor0.8969
CYP450 2C19 inhibitorNon-inhibitor0.8493
CYP450 3A4 inhibitorNon-inhibitor0.9817
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9695
Ames testNon AMES toxic0.6397
CarcinogenicityNon-carcinogens0.595
BiodegradationReady biodegradable0.7142
Rat acute toxicity2.1407 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7888
hERG inhibition (predictor II)Non-inhibitor0.8108
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Monosaccharide sulfates / Sulfuric acid monoesters / Oxanes / Alkyl sulfates / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Organic oxides
show 1 more
Substituents
Hexose monosaccharide / Monosaccharide sulfate / Oxane / Sulfuric acid monoester / Sulfate-ester / Alkyl sulfate / Sulfuric acid ester / Organic sulfuric acid or derivatives / Hemiacetal / Secondary alcohol
show 8 more
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Calcium-dependent lectin involved in innate immune defense. Binds mannose, fucose and N-acetylglucosamine on different microorganisms and activates the lectin complement pathway. Binds to late apop...
Gene Name
MBL2
Uniprot ID
P11226
Uniprot Name
Mannose-binding protein C
Molecular Weight
26143.345 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. [PubMed:17139284]
  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:17016423]
  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:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:03