Undecyl-Beta-D-Maltopyranoside
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Identification
- Generic Name
- Undecyl-Beta-D-Maltopyranoside
- DrugBank Accession Number
- DB02686
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 496.5889
Monoisotopic: 496.28836225 - Chemical Formula
- C23H44O11
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UV-type sodium ATPase subunit K Not Available Enterococcus 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
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
Property Value Source Water Solubility 3.84 mg/mL ALOGPS logP 1.02 ALOGPS logP 0.38 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 11.94 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 178.53 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 119.17 m3·mol-1 Chemaxon Polarizability 54.73 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.5728 Blood Brain Barrier - 0.5684 Caco-2 permeable - 0.768 P-glycoprotein substrate Substrate 0.7294 P-glycoprotein inhibitor I Non-inhibitor 0.577 P-glycoprotein inhibitor II Non-inhibitor 0.7835 Renal organic cation transporter Non-inhibitor 0.7834 CYP450 2C9 substrate Non-substrate 0.8279 CYP450 2D6 substrate Non-substrate 0.8323 CYP450 3A4 substrate Non-substrate 0.5225 CYP450 1A2 substrate Non-inhibitor 0.8744 CYP450 2C9 inhibitor Non-inhibitor 0.8781 CYP450 2D6 inhibitor Non-inhibitor 0.919 CYP450 2C19 inhibitor Non-inhibitor 0.7792 CYP450 3A4 inhibitor Non-inhibitor 0.8831 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9007 Ames test Non AMES toxic 0.924 Carcinogenicity Non-carcinogens 0.9527 Biodegradation Not ready biodegradable 0.7499 Rat acute toxicity 1.7372 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.881 hERG inhibition (predictor II) Inhibitor 0.5948
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kk-1609600000-c68f5420ab1f30c83850 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000t-0207900000-e10c14d761ed7c5959b3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0005-4424900000-c1428f50f498423e7424 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-06rj-8912200000-20f26f4f3df597f83dd8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6y-9841400000-6a5072d3a0d4d9682e49 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0089-6898100000-0a359dd7cf9febdca4c5 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 217.32423 predictedDeepCCS 1.0 (2019) [M+H]+ 219.21982 predictedDeepCCS 1.0 (2019) [M+Na]+ 224.99858 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsV-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
Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:45