4-methylumbelliferyl beta-D-glucoside

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
4-methylumbelliferyl beta-D-glucoside
Accession Number
DB13177
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 4-methylumbelliferyl beta-D-glucoside
  • 4-Methylumbelliferyl glucoside
  • 4-methylumbelliferyl β-D-glucoside
  • 4-Methylumbelliferyl-beta-D-glucoside
  • 4-Methylumbelliferyl-beta-glucoside
  • 7-(beta-D-Glucopyranosyloxy)-4-methyl-2H-1-benzopyran-2-one
Categories
UNII
Not Available
CAS number
18997-57-4
Weight
Average: 338.3093
Monoisotopic: 338.100167552
Chemical Formula
C16H18O8
InChI Key
YUDPTGPSBJVHCN-YMILTQATSA-N
InChI
InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
IUPAC Name
4-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one
SMILES
CC1=CC(=O)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
DexmethylphenidateThe serum concentration of the active metabolites of 4-methylumbelliferyl β-D-glucoside can be increased when 4-methylumbelliferyl β-D-glucoside is used in combination with Dexmethylphenidate.
Additional Data Available
  • Extended Description
    Extended Description

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  • Severity
    Severity

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  • Evidence Level
    Evidence Level

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  • Action
    Action

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Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
2015550
BindingDB
18352
ChEBI
91117
ChEMBL
CHEMBL1441570

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility5.11 mg/mLALOGPS
logP-0.34ALOGPS
logP-0.49ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area125.68 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity79.96 m3·mol-1ChemAxon
Polarizability32.79 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Coumarins and derivatives
Sub Class
Coumarin glycosides
Direct Parent
Coumarin glycosides
Alternative Parents
Phenolic glycosides / Hexoses / O-glycosyl compounds / 1-benzopyrans / Pyranones and derivatives / Benzenoids / Oxanes / Heteroaromatic compounds / Secondary alcohols / Lactones
show 6 more
Substituents
Coumarin-7-o-glycoside / Coumarin o-glycoside / Phenolic glycoside / Hexose monosaccharide / Glycosyl compound / O-glycosyl compound / Benzopyran / 1-benzopyran / Pyranone / Monosaccharide
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on May 30, 2017 11:03 / Updated on June 04, 2019 07:48