3,4-Epoxybutyl-Alpha-D-Glucopyranoside

Identification

Name
3,4-Epoxybutyl-Alpha-D-Glucopyranoside
Accession Number
DB02645
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 250.2457
Monoisotopic: 250.10525293
Chemical Formula
C10H18O7
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-amylaseNot AvailableBacillus cereus
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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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

Products

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 / Epoxides / Dialkyl ethers / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound / Organoheterocyclic compound / Oxacycle
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
RZSIARIQGABJJE-DLXYEPTOSA-N
InChI
InChI=1S/C10H18O7/c11-3-6-7(12)8(13)9(14)10(17-6)15-2-1-5-4-16-5/h5-14H,1-4H2/t5-,6+,7+,8-,9+,10-/m0/s1
IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{2-[(2S)-oxiran-2-yl]ethoxy}oxane-3,4,5-triol
SMILES

References

General References
Not Available
PubChem Compound
5288150
PubChem Substance
46506071
ChemSpider
4450375
ZINC
ZINC000033821285
PDBe Ligand
EBG
PDB Entries
1j12

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility421.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.4ChemAxon
logS0.23ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area111.91 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity54.28 m3·mol-1ChemAxon
Polarizability24.4 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9108
Blood Brain Barrier+0.5719
Caco-2 permeable-0.7947
P-glycoprotein substrateNon-substrate0.5113
P-glycoprotein inhibitor INon-inhibitor0.8839
P-glycoprotein inhibitor IINon-inhibitor0.933
Renal organic cation transporterNon-inhibitor0.8192
CYP450 2C9 substrateNon-substrate0.8701
CYP450 2D6 substrateNon-substrate0.8509
CYP450 3A4 substrateNon-substrate0.6444
CYP450 1A2 substrateNon-inhibitor0.9142
CYP450 2C9 inhibitorNon-inhibitor0.8762
CYP450 2D6 inhibitorNon-inhibitor0.9273
CYP450 2C19 inhibitorNon-inhibitor0.8676
CYP450 3A4 inhibitorNon-inhibitor0.9745
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9719
Ames testNon AMES toxic0.6211
CarcinogenicityNon-carcinogens0.963
BiodegradationNot ready biodegradable0.6765
Rat acute toxicity1.8232 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8579
hERG inhibition (predictor II)Non-inhibitor0.8025
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
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

Targets

Kind
Protein
Organism
Bacillus cereus
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
spoII
Uniprot ID
P36924
Uniprot Name
Beta-amylase
Molecular Weight
61628.585 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. 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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 01, 2020 07:44

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