Identification
- Generic Name
- Dodecyl-Alpha-D-Maltoside
- DrugBank Accession Number
- DB03279
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Dodecyl-Alpha-D-Maltoside (DB03279)
- Weight
- Average: 510.6154
Monoisotopic: 510.304012314 - Chemical Formula
- C24H46O11
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism URetinoic acid receptor gamma Not Available Humans - 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
- NLEBIOOXCVAHBD-YHBSTRCHSA-N
- InChI
- InChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-23-21(31)19(29)22(16(14-26)34-23)35-24-20(30)18(28)17(27)15(13-25)33-24/h15-31H,2-14H2,1H3/t15-,16-,17-,18+,19-,20-,21-,22-,23+,24-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-(dodecyloxy)-4,5-dihydroxy-2-(hydroxymethyl)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])(OCCCCCCCCCCCC)O[C@]2([H])CO)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445456
- PubChem Substance
- 46504707
- ChemSpider
- 393093
- ChEMBL
- CHEMBL1234048
- ZINC
- ZINC000014253923
- PDBe Ligand
- LMU
- PDB Entries
- 1exa / 1exx / 1fcx / 1fcy / 1fcz / 1fd0 / 2j8s / 2uuh / 2wsc / 2wse … show 46 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 2.28 mg/mL ALOGPS logP 1.43 ALOGPS logP 0.82 Chemaxon logS -2.4 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 16 Chemaxon Refractivity 123.77 m3·mol-1 Chemaxon Polarizability 56.2 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 Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Receptor for retinoic acid. Retinoic acid receptors bind as heterodimers to their target response elements in response to their ligands, all-trans or 9-cis retinoic acid, and regulate gene expressi...
- Gene Name
- RARG
- Uniprot ID
- P13631
- Uniprot Name
- Retinoic acid receptor gamma
- Molecular Weight
- 50341.405 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52