4-(Hydrogen sulfate)-beta-D-galactopyranose
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Identification
- Generic Name
- 4-(Hydrogen sulfate)-beta-D-galactopyranose
- DrugBank Accession Number
- DB02837
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 260.219
Monoisotopic: 260.020202672 - Chemical Formula
- C6H12O9S
- Synonyms
- 4-(Hydrogen sulfate)-beta-D-galactopyranose
- 4-O-Sulfo-β-D-galactopyranose
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
- Monosaccharide sulfates / Sulfuric acid monoesters / Oxanes / Alkyl sulfates / Secondary alcohols / Hemiacetals / Polyols / Oxacyclic compounds / Primary alcohols / Organic oxides show 1 more
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Alkyl sulfate / Hemiacetal / Hexose monosaccharide / Hydrocarbon derivative / Monosaccharide sulfate / Organic oxide / Organic sulfuric acid or derivatives / Organoheterocyclic compound show 8 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 5G2WS8D321
- CAS number
- 30591-62-9
- 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
- OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OS(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446807
- PubChem Substance
- 46507802
- ChemSpider
- 394065
- ZINC
- ZINC000005829864
- PDBe Ligand
- G4S
- PDB Entries
- 1car / 1ktw / 4kmb / 5ocq / 6b0j / 6b0k / 6b1v / 6psm / 6pso / 6pt6 … show 3 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 107.0 mg/mL ALOGPS logP -2.1 ALOGPS logP -4.7 Chemaxon logS -0.38 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 21.51 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 - 0.9391 Blood Brain Barrier + 0.8333 Caco-2 permeable - 0.6543 P-glycoprotein substrate Non-substrate 0.781 P-glycoprotein inhibitor I Non-inhibitor 0.6602 P-glycoprotein inhibitor II Non-inhibitor 0.9855 Renal organic cation transporter Non-inhibitor 0.9127 CYP450 2C9 substrate Non-substrate 0.859 CYP450 2D6 substrate Non-substrate 0.8233 CYP450 3A4 substrate Non-substrate 0.593 CYP450 1A2 substrate Non-inhibitor 0.8116 CYP450 2C9 inhibitor Non-inhibitor 0.8462 CYP450 2D6 inhibitor Non-inhibitor 0.8969 CYP450 2C19 inhibitor Non-inhibitor 0.8493 CYP450 3A4 inhibitor Non-inhibitor 0.9817 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9695 Ames test Non AMES toxic 0.6397 Carcinogenicity Non-carcinogens 0.595 Biodegradation Ready biodegradable 0.7142 Rat acute toxicity 2.1407 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7888 hERG inhibition (predictor II) Non-inhibitor 0.8108
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05n3-5940000000-8e5060c9bde1cb96603c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-b0e6ec9fe92115fb8d85 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3190000000-3574652a2501093b6afc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03dm-7940000000-0f84b56240b8078a5346 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9340000000-4d169047dac877edfb9c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-9000000000-292354c32a3c9ae376b3 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08or-9100000000-238aa469f6007014f9b7 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]- 146.33711 predictedDeepCCS 1.0 (2019) [M+H]+ 148.73268 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.26901 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