Methyl alpha-galactoside

Identification

Name
Methyl alpha-galactoside
Accession Number
DB02100  (EXPT00507)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
34004-14-3
Weight
Average: 194.1825
Monoisotopic: 194.07903818
Chemical Formula
C7H14O6
InChI Key
HOVAGTYPODGVJG-PZRMXXKTSA-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,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES

Pharmacology

Indication
Not Available
Structured Indications
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
76935
PubChem Substance
46508583
ChemSpider
69385
ChEBI
55507
ChEMBL
CHEMBL467773
HET
AMG
PDB Entries
1bxh / 1f9k / 1fay / 1jac / 1toq / 1tp8 / 1uh1 / 1wbl / 1ws4 / 2z49
show 7 more

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 Solubility862.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.3ChemAxon
logS0.65ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.67 m3·mol-1ChemAxon
Polarizability18.07 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8373
Blood Brain Barrier-0.6148
Caco-2 permeable-0.816
P-glycoprotein substrateNon-substrate0.5495
P-glycoprotein inhibitor INon-inhibitor0.8601
P-glycoprotein inhibitor IINon-inhibitor0.9393
Renal organic cation transporterNon-inhibitor0.8694
CYP450 2C9 substrateNon-substrate0.8127
CYP450 2D6 substrateNon-substrate0.8781
CYP450 3A4 substrateNon-substrate0.6131
CYP450 1A2 substrateNon-inhibitor0.9648
CYP450 2C9 inhibitorNon-inhibitor0.9535
CYP450 2D6 inhibitorNon-inhibitor0.9548
CYP450 2C19 inhibitorNon-inhibitor0.9453
CYP450 3A4 inhibitorNon-inhibitor0.9688
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9437
Ames testNon AMES toxic0.6078
CarcinogenicityNon-carcinogens0.9654
BiodegradationReady biodegradable0.9022
Rat acute toxicity1.1350 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9535
hERG inhibition (predictor II)Non-inhibitor0.9412
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-MS (4 TMS)GC-MSsplash10-0udi-1890000000-5b79c47d2b64ece7c4b0
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 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
O-glycosyl compound / Oxane / Monosaccharide / Secondary alcohol / Oxacycle / Organoheterocyclic compound / Polyol / Acetal / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
monosaccharide derivative, alpha-D-galactoside, methyl D-galactoside (CHEBI:55507)

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 14:53