Cyclohexyl-Hexyl-Beta-D-Maltoside

Identification

Name
Cyclohexyl-Hexyl-Beta-D-Maltoside
Accession Number
DB03472  (EXPT02102)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 508.5996
Monoisotopic: 508.28836225
Chemical Formula
C24H44O11
InChI Key
WUCWJXGMSXTDAV-QKMCSOCLSA-N
InChI
InChI=1S/C24H44O11/c25-12-15-17(27)18(28)20(30)24(33-15)35-22-16(13-26)34-23(21(31)19(22)29)32-11-7-2-1-4-8-14-9-5-3-6-10-14/h14-31H,1-13H2/t15-,16-,17-,18+,19-,20-,21-,22-,23-,24-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-[(6-cyclohexylhexyl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(CO)O[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OCCCCCCC3CCCCC3)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamase SHV-2Not AvailableEscherichia coli
UBeta-lactamase SHV-1Not AvailableEscherichia coli
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
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

References

General References
Not Available
External Links
PubChem Compound
447688
PubChem Substance
46508211
ChemSpider
394708
ZINC
ZINC000016051503
PDBe Ligand
MA4
PDB Entries
1n9b / 1ong / 1q2p / 1rcj / 1shv / 1tdg / 1tdl / 1vm1 / 2a3u / 2a49
show 32 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 Solubility2.89 mg/mLALOGPS
logP0.66ALOGPS
logP0.2ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)11.94ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area178.53 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity121.91 m3·mol-1ChemAxon
Polarizability55.29 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.8943
Blood Brain Barrier+0.6099
Caco-2 permeable-0.8343
P-glycoprotein substrateSubstrate0.5273
P-glycoprotein inhibitor INon-inhibitor0.7193
P-glycoprotein inhibitor IINon-inhibitor0.7417
Renal organic cation transporterNon-inhibitor0.7393
CYP450 2C9 substrateNon-substrate0.853
CYP450 2D6 substrateNon-substrate0.87
CYP450 3A4 substrateNon-substrate0.6152
CYP450 1A2 substrateNon-inhibitor0.9377
CYP450 2C9 inhibitorNon-inhibitor0.8738
CYP450 2D6 inhibitorNon-inhibitor0.9299
CYP450 2C19 inhibitorNon-inhibitor0.8631
CYP450 3A4 inhibitorNon-inhibitor0.9685
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9419
Ames testNon AMES toxic0.8956
CarcinogenicityNon-carcinogens0.9668
BiodegradationNot ready biodegradable0.7677
Rat acute toxicity1.4230 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8269
hERG inhibition (predictor II)Non-inhibitor0.5849
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 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 fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Fatty Acyls
Sub Class
Fatty acyl glycosides
Direct Parent
Fatty acyl glycosides of mono- and disaccharides
Alternative Parents
Alkyl glycosides / O-glycosyl compounds / Disaccharides / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl glycoside / Disaccharide / Fatty acyl glycoside of mono- or disaccharide / Glycosyl compound / Hydrocarbon derivative / O-glycosyl compound / Organic oxygen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
This enzyme hydrolyzes cefotaxime, ceftazidime and other broad spectrum cephalosporins.
Gene Name
bla
Uniprot ID
P0A9Z7
Uniprot Name
Beta-lactamase SHV-2
Molecular Weight
31253.655 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]
Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
Not Available
Gene Name
bla
Uniprot ID
P0AD63
Uniprot Name
Beta-lactamase SHV-1
Molecular Weight
31223.635 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 June 12, 2020 10:52

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