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Identification
NameO3-Sulfonylgalactose
Accession NumberDB01818  (EXPT02894)
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 KeyHHRMGTRTCHNCRO-XKTQNOIPSA-N
InChI
InChI=1S/C6H12O9S/c7-1-2-3(8)5(15-16(11,12)13)4(9)6(10)14-2/h2-10H,1H2,(H,11,12,13)/t2-,3-,4-,5+,6-/m0/s1
IUPAC Name
[(2S,3S,4R,5S,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
SMILES
OC[C@@H]1O[[email protected]](O)[C@@H](O)[[email protected]](OS(O)(=O)=O)[[email protected]]1O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Mannose-binding protein CProteinunknownNot AvailableHumanP11226 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9094
Blood Brain Barrier+0.8385
Caco-2 permeable-0.6641
P-glycoprotein substrateNon-substrate0.773
P-glycoprotein inhibitor INon-inhibitor0.6552
P-glycoprotein inhibitor IINon-inhibitor0.9906
Renal organic cation transporterNon-inhibitor0.9158
CYP450 2C9 substrateNon-substrate0.8716
CYP450 2D6 substrateNon-substrate0.8232
CYP450 3A4 substrateNon-substrate0.5975
CYP450 1A2 substrateNon-inhibitor0.8092
CYP450 2C9 inhibitorNon-inhibitor0.8461
CYP450 2D6 inhibitorNon-inhibitor0.9008
CYP450 2C19 inhibitorNon-inhibitor0.8447
CYP450 3A4 inhibitorNon-inhibitor0.9819
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9784
Ames testNon AMES toxic0.6123
CarcinogenicityNon-carcinogens0.6606
BiodegradationReady biodegradable0.7795
Rat acute toxicity2.1644 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8149
hERG inhibition (predictor II)Non-inhibitor0.7984
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 Solubility104.0 mg/mLALOGPS
logP-2.1ALOGPS
logP-4.7ChemAxon
logS-0.4ALOGPS
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
Polarizability21.55 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassSulfuric acid esters
Direct ParentSulfuric acid monoesters
Alternative Parents
Substituents
  • Sulfuric acid monoester
  • Alkyl sulfate
  • Sulfate-ester
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Polyol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot 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 August 17, 2016 12:23