Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Methyl alpha-D-mannoside
- DrugBank Accession Number
- DB01979
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Methyl alpha-D-mannoside (DB01979)
- Weight
- Average: 194.1825
Monoisotopic: 194.07903818 - Chemical Formula
- C7H14O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organooxygen compounds
- Sub Class
- Carbohydrates and carbohydrate conjugates
- Direct Parent
- O-glycosyl compounds
- Alternative Parents
- Oxanes / Monosaccharides / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound / Organoheterocyclic compound / Oxacycle / Oxane / Polyol
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- alpha-D-mannoside, methyl mannoside (CHEBI:43943)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 25281-48-5
- InChI Key
- HOVAGTYPODGVJG-VEIUFWFVSA-N
- InChI
- InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
- IUPAC Name
- (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
- SMILES
- CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 101798
- PubChem Substance
- 46507488
- ChemSpider
- 91978
- BindingDB
- 50166886
- ChEBI
- 43943
- ChEMBL
- CHEMBL195368
- ZINC
- ZINC000004261920
- PDBe Ligand
- MMA
- PDB Entries
- 1bxh / 1dgl / 1j4u / 1kiu / 1kuj / 1kwu / 1lob / 1mfa / 1mfd / 1msa … show 76 more
Clinical Trials
- Clinical Trials
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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 862.0 mg/mL ALOGPS logP -2.5 ALOGPS logP -2.3 Chemaxon logS 0.65 ALOGPS pKa (Strongest Acidic) 12.21 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 99.38 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 40.67 m3·mol-1 Chemaxon Polarizability 18.18 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 - 0.8373 Blood Brain Barrier - 0.6148 Caco-2 permeable - 0.816 P-glycoprotein substrate Non-substrate 0.5495 P-glycoprotein inhibitor I Non-inhibitor 0.8601 P-glycoprotein inhibitor II Non-inhibitor 0.9393 Renal organic cation transporter Non-inhibitor 0.8694 CYP450 2C9 substrate Non-substrate 0.8127 CYP450 2D6 substrate Non-substrate 0.8781 CYP450 3A4 substrate Non-substrate 0.6131 CYP450 1A2 substrate Non-inhibitor 0.9648 CYP450 2C9 inhibitor Non-inhibitor 0.9535 CYP450 2D6 inhibitor Non-inhibitor 0.9548 CYP450 2C19 inhibitor Non-inhibitor 0.9453 CYP450 3A4 inhibitor Non-inhibitor 0.9688 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9437 Ames test Non AMES toxic 0.6078 Carcinogenicity Non-carcinogens 0.9654 Biodegradation Ready biodegradable 0.9022 Rat acute toxicity 1.1350 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9535 hERG inhibition (predictor II) Non-inhibitor 0.9412
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.25787 predictedDeepCCS 1.0 (2019) [M+H]+ 145.65344 predictedDeepCCS 1.0 (2019) [M+Na]+ 152.24341 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Calcium-dependent lectin involved in innate immune defense (PubMed:35102342). 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. Upon SARS coronavirus-2/SARS-CoV-2 infection, activates the complement lectin pathway which leads to the inhibition SARS-CoV-2 infection and a reduction of the induced inflammatory response (PubMed:35102342)
- Specific Function
- Calcium-dependent protein binding
- 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