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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 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 74 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 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
Spectrum Spectrum Type Splash Key GC-MS Spectrum - GC-MS (4 TMS) GC-MS splash10-0uyi-1960000000-2f0ad7a33bb132fa56fe Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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