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Methyl beta-galactoside

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Overview

Structure
DrugBank ID
DB04046
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Methyl beta-galactoside
DrugBank Accession Number
DB04046
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 194.1825
Monoisotopic: 194.07903818
Chemical Formula
C7H14O6
Synonyms
Not Available
External IDs
  • NSC-33685
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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
monosaccharide derivative, beta-D-galactoside, methyl D-galactoside (CHEBI:17540)
Affected organisms
Not Available

Chemical Identifiers

UNII
64RYD088RJ
CAS number
Not Available
InChI Key
HOVAGTYPODGVJG-VOQCIKJUSA-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,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
Not Available
KEGG Compound
C03619
PubChem Compound
94214
PubChem Substance
46508951
ChemSpider
85024
BindingDB
50243888
ChEBI
17540
ChEMBL
CHEMBL442951
ZINC
ZINC000004096161
PDBe Ligand
MBG
PDB Entries
1afa / 1hql / 1qf3 / 2vmd / 2vmg / 2wyf / 3f6j / 4hij / 4k0o / 4m1u …
show 4 more

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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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
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
Polarizability18.38 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-MSsplash10-0ue9-1980000000-f85f2b643334aeddd3a5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-67671d720efe2ffd493c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0900000000-890cd6e83d137fdf74b5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0rka-7900000000-ac431444022f26c20bc1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9600000000-0c5de3308f62f1b84672
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9200000000-f4e812c4f9030aae4189
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ab9-9100000000-06da6707834b5472f276
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-140.9651267
predicted
DarkChem Lite v0.1.0
[M-H]-140.8337267
predicted
DarkChem Lite v0.1.0
[M-H]-139.3885
predicted
DeepCCS 1.0 (2019)
[M+H]+142.3331267
predicted
DarkChem Lite v0.1.0
[M+H]+142.1500267
predicted
DarkChem Lite v0.1.0
[M+H]+141.78407
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.3041267
predicted
DarkChem Lite v0.1.0
[M+Na]+141.1657267
predicted
DarkChem Lite v0.1.0
[M+Na]+148.7723
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52