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Identification
NameO4-Sulfonylgalactose
Accession NumberDB02837  (EXPT01646, DB03377)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 260.219
Monoisotopic: 260.020202672
Chemical FormulaC6H12O9S
InChI KeyInChIKey=LOTQRUGOUKUSEY-RUTHBDMASA-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-/m0/s1
IUPAC Name
[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
SMILES
OC[C@@H]1O[[email protected]](O)[C@@H](O)[[email protected]](O)[[email protected]]1OS(O)(=O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monosaccharide sulfates. These are monosaccharides that contain a sulfate group linked to the sugar moiety.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassCarbohydrates and carbohydrate conjugates
Sub ClassMonosaccharides
Direct ParentMonosaccharide sulfates
Alternative Parents
Substituents
  • Monosaccharide sulfate
  • Sulfuric acid monoester
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Oxane
  • Organic sulfuric acid or derivatives
  • Secondary alcohol
  • Polyol
  • Hemiacetal
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Polarizability21.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 apoptotic cells, as well as to apoptotic blebs and to necrotic cells, but not to early apoptotic cells, facilitating their uptake by macrophages. May bind DNA.
Gene Name:
MBL2
Uniprot ID:
P11226
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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19