methyl beta-D-glucopyranoside
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Identification
- Generic Name
- methyl beta-D-glucopyranoside
- DrugBank Accession Number
- DB01642
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 194.1825
Monoisotopic: 194.07903818 - Chemical Formula
- C7H14O6
- Synonyms
- 1-O-Methyl-beta-D-glucopyranoside
- beta-methyl-D-glucoside
- beta-Methylglucoside
- methyl beta-D-glucoside
- Methyl hexopyranoside
- O1-methyl-glucose
- β-d-Methylglucopyranoside
- External IDs
- M0779_SIGMA
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEndoglucanase 5A Not Available Bacillus agaradhaerens UEndoglucanase F Not Available Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10) UPossible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase) Not Available Mycobacterium tuberculosis - 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
- 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
- beta-D-glucoside, methyl D-glucoside (CHEBI:320055)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 709-50-2
- InChI Key
- HOVAGTYPODGVJG-XUUWZHRGSA-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,5R,6R)-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
- Korcok J, Dixon SJ, Lo TC, Wilson JX: Differential effects of glucose on dehydroascorbic acid transport and intracellular ascorbate accumulation in astrocytes and skeletal myocytes. Brain Res. 2003 Dec 12;993(1-2):201-7. [Article]
- External Links
- PubChem Compound
- 445238
- PubChem Substance
- 46507087
- ChemSpider
- 392933
- ChEBI
- 320055
- ChEMBL
- CHEMBL132186
- ZINC
- ZINC000004262103
- PDBe Ligand
- MGL
- PDB Entries
- 1e5j / 1fce / 1gz1 / 1oc5 / 1q2e / 1qjw / 1qk2 / 1up3 / 2a8u / 2bod … 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 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 18.3 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 Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0kdi-8900000000-92619c7d67bf338cb44a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-67671d720efe2ffd493c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-890cd6e83d137fdf74b5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-9600000000-0c5de3308f62f1b84672 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0rka-7900000000-ac431444022f26c20bc1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0ab9-9100000000-06da6707834b5472f276 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9200000000-f4e812c4f9030aae4189 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]- 143.1293267 predictedDarkChem Lite v0.1.0 [M-H]- 143.17943 predictedDeepCCS 1.0 (2019) [M+H]+ 142.5670267 predictedDarkChem Lite v0.1.0 [M+H]+ 145.575 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.1273267 predictedDarkChem Lite v0.1.0 [M+Na]+ 152.17177 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsEndoglucanase 5A
- Kind
- Protein
- Organism
- Bacillus agaradhaerens
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- cel5A
- Uniprot ID
- O85465
- Uniprot Name
- Endoglucanase 5A
- Molecular Weight
- 44701.845 Da
References
2. DetailsEndoglucanase F
- Kind
- Protein
- Organism
- Clostridium cellulolyticum (strain ATCC 35319 / DSM 5812 / JCM 6584 / H10)
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Probable endoglucanase involved in the degradation of cellulose or related beta-glucans.
- Gene Name
- celCCF
- Uniprot ID
- P37698
- Uniprot Name
- Endoglucanase F
- Molecular Weight
- 80543.885 Da
References
3. DetailsPossible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Cellulase activity
- Specific Function
- Not Available
- Gene Name
- celA1
- Uniprot ID
- Q79G13
- Uniprot Name
- Possible cellulase CelA1 (Endoglucanase) (Endo-1,4-beta-glucanase) (FI-cmcase) (Carboxymethyl cellulase)
- Molecular Weight
- 39973.515 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51