O3-Sulfonylgalactose
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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
Target Actions Organism UMannose-binding protein C Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1brr / 1fwu / 1fwv / 1ww5 / 2zfe / 2zzl / 3kmb / 3vhz / 3vi0 / 4y22 … show 4 more
Clinical Trials
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
Property Value Source Water Solubility 104.0 mg/mL ALOGPS logP -2.1 ALOGPS logP -4.7 Chemaxon logS -0.4 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.75 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 45.92 m3·mol-1 Chemaxon Polarizability 21.8 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9094 Blood Brain Barrier + 0.8385 Caco-2 permeable - 0.6641 P-glycoprotein substrate Non-substrate 0.773 P-glycoprotein inhibitor I Non-inhibitor 0.6552 P-glycoprotein inhibitor II Non-inhibitor 0.9906 Renal organic cation transporter Non-inhibitor 0.9158 CYP450 2C9 substrate Non-substrate 0.8716 CYP450 2D6 substrate Non-substrate 0.8232 CYP450 3A4 substrate Non-substrate 0.5975 CYP450 1A2 substrate Non-inhibitor 0.8092 CYP450 2C9 inhibitor Non-inhibitor 0.8461 CYP450 2D6 inhibitor Non-inhibitor 0.9008 CYP450 2C19 inhibitor Non-inhibitor 0.8447 CYP450 3A4 inhibitor Non-inhibitor 0.9819 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9784 Ames test Non AMES toxic 0.6123 Carcinogenicity Non-carcinogens 0.6606 Biodegradation Ready biodegradable 0.7795 Rat acute toxicity 2.1644 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8149 hERG inhibition (predictor II) Non-inhibitor 0.7984
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052u-9840000000-63145dead3deba416521 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-002f-0090000000-594c6bead840c7e817dd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-1960000000-321fea2ad3ca0ee4ef24 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-9320000000-8f70f6f64444e67f4a5d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9220000000-aeb8fd5accc6fba830f5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0c29-9300000000-79da3f24fac691854c27 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4j-9000000000-d59f2bed593d85a30b56 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 145.97472 predictedDeepCCS 1.0 (2019) [M+H]+ 148.334 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.24654 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMannose-binding protein C
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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