O3-Sulfonylgalactose

Identification

Generic Name
O3-Sulfonylgalactose
DrugBank Accession Number
DB01818
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 260.219
Monoisotopic: 260.020202672
Chemical Formula
C6H12O9S
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMannose-binding protein CNot 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
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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 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
Sulfuric acid monoesters / Oxanes / Alkyl sulfates / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Organic oxide / Organic sulfuric acid or derivatives / Organoheterocyclic compound / Oxacycle
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
monosaccharide sulfate (CHEBI:65148)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HHRMGTRTCHNCRO-FDROIEKHSA-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-/m1/s1
IUPAC Name
[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(OS(O)(=O)=O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
444635
PubChem Substance
46505464
ChemSpider
392510
ChEBI
65148
ZINC
ZINC000005829868
PDBe Ligand
SGA
PDB Entries
1brr / 1fwu / 1fwv / 1ww5 / 2zfe / 2zzl / 3kmb / 3vhz / 3vi0 / 4y22
show 4 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 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
Polarizability21.8 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052u-9840000000-63145dead3deba416521
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-0090000000-594c6bead840c7e817dd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-1960000000-321fea2ad3ca0ee4ef24
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9320000000-8f70f6f64444e67f4a5d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9220000000-aeb8fd5accc6fba830f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c29-9300000000-79da3f24fac691854c27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-9000000000-d59f2bed593d85a30b56
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.97472
predicted
DeepCCS 1.0 (2019)
[M+H]+148.334
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.24654
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Humans
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. [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