NAV

Undecyl-Beta-D-Maltopyranoside

Identification

Generic Name
Undecyl-Beta-D-Maltopyranoside
DrugBank Accession Number
DB02686
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 496.5889
Monoisotopic: 496.28836225
Chemical Formula
C23H44O11
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UV-type sodium ATPase subunit KNot AvailableEnterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258)
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

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
Not Available
Chemical TaxonomyProvided by Classyfire
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
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UYEMNFYVTFDKRG-ZNGNCRBCSA-N
InChI
InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(undecyloxy)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O[C@@]2([H])[C@]([H])(O)[C@@]([H])(O)[C@]([H])(OCCCCCCCCCCC)O[C@]2([H])CO)[C@]1([H])O

References

General References
Not Available
PubChem Compound
447793
PubChem Substance
46508014
ChemSpider
394785
ZINC
ZINC000058649715
PDBe Ligand
UMQ
PDB Entries
1kb9 / 1p84 / 2bl2 / 2cyd / 2db4 / 2e74 / 2e75 / 2e76 / 2fbw / 2zt9 …
show 37 more

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 Solubility3.84 mg/mLALOGPS
logP1.02ALOGPS
logP0.38Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)11.94Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area178.53 Å2Chemaxon
Rotatable Bond Count15Chemaxon
Refractivity119.17 m3·mol-1Chemaxon
Polarizability54.73 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5728
Blood Brain Barrier-0.5684
Caco-2 permeable-0.768
P-glycoprotein substrateSubstrate0.7294
P-glycoprotein inhibitor INon-inhibitor0.577
P-glycoprotein inhibitor IINon-inhibitor0.7835
Renal organic cation transporterNon-inhibitor0.7834
CYP450 2C9 substrateNon-substrate0.8279
CYP450 2D6 substrateNon-substrate0.8323
CYP450 3A4 substrateNon-substrate0.5225
CYP450 1A2 substrateNon-inhibitor0.8744
CYP450 2C9 inhibitorNon-inhibitor0.8781
CYP450 2D6 inhibitorNon-inhibitor0.919
CYP450 2C19 inhibitorNon-inhibitor0.7792
CYP450 3A4 inhibitorNon-inhibitor0.8831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9007
Ames testNon AMES toxic0.924
CarcinogenicityNon-carcinogens0.9527
BiodegradationNot ready biodegradable0.7499
Rat acute toxicity1.7372 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.881
hERG inhibition (predictor II)Inhibitor0.5948
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/MSsplash10-00kk-1609600000-c68f5420ab1f30c83850
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-0207900000-e10c14d761ed7c5959b3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-4424900000-c1428f50f498423e7424
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06rj-8912200000-20f26f4f3df597f83dd8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6y-9841400000-6a5072d3a0d4d9682e49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-6898100000-0a359dd7cf9febdca4c5
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]-217.32423
predicted
DeepCCS 1.0 (2019)
[M+H]+219.21982
predicted
DeepCCS 1.0 (2019)
[M+Na]+224.99858
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. V-type sodium ATPase subunit K
Kind
Protein
Organism
Enterococcus hirae (strain ATCC 9790 / DSM 20160 / JCM 8729 / LMG 6399 / NBRC 3181 / NCIMB 6459 / NCDO 1258)
Pharmacological action
Unknown
General Function
Hydrogen ion transmembrane transporter activity
Specific Function
Involved in ATP-driven sodium extrusion.
Gene Name
ntpK
Uniprot ID
P43457
Uniprot Name
V-type sodium ATPase subunit K
Molecular Weight
16036.885 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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45