6-o-Capryloylsucrose
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Identification
- Generic Name
- 6-o-Capryloylsucrose
- DrugBank Accession Number
- DB03190
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 468.4926
Monoisotopic: 468.220676616 - Chemical Formula
- C20H36O12
- Synonyms
- alpha-D-Glucopyranoside, 6-O-(1-oxooctyl)-beta-D-fructofuranosyl
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPenicillin-binding protein 2X Not Available Streptococcus pneumoniae (strain ATCC BAA-255 / R6) - 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 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
- Disaccharides / C-glycosyl compounds / Ketals / Fatty acid esters / Oxanes / Tetrahydrofurans / Secondary alcohols / Carboxylic acid esters / Polyols / Oxacyclic compounds show 5 more
- Substituents
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / C-glycosyl compound / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Disaccharide / Fatty acid ester / Fatty acyl show 12 more
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- NA2JF794IZ
- CAS number
- 136152-82-4
- InChI Key
- AWSYOWHJNGZJGU-OASARBKBSA-N
- InChI
- InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19-,20+/m1/s1
- IUPAC Name
- [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl octanoate
- SMILES
- [H][C@]1(COC(=O)CCCCCCC)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447970
- PubChem Substance
- 46507179
- ChemSpider
- 394913
- ZINC
- ZINC000015894686
- PDB Entries
- 1pyy / 3v8v / 3v97
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 12.9 mg/mL ALOGPS logP -0.66 ALOGPS logP -1.2 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 11.84 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 7 Chemaxon Polar Surface Area 195.6 Å2 Chemaxon Rotatable Bond Count 13 Chemaxon Refractivity 105.56 m3·mol-1 Chemaxon Polarizability 47.52 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 + 0.5258 Blood Brain Barrier - 0.5565 Caco-2 permeable - 0.7939 P-glycoprotein substrate Substrate 0.6904 P-glycoprotein inhibitor I Non-inhibitor 0.7482 P-glycoprotein inhibitor II Non-inhibitor 0.8287 Renal organic cation transporter Non-inhibitor 0.8207 CYP450 2C9 substrate Non-substrate 0.8436 CYP450 2D6 substrate Non-substrate 0.8234 CYP450 3A4 substrate Non-substrate 0.5134 CYP450 1A2 substrate Non-inhibitor 0.8744 CYP450 2C9 inhibitor Non-inhibitor 0.878 CYP450 2D6 inhibitor Non-inhibitor 0.9316 CYP450 2C19 inhibitor Non-inhibitor 0.8365 CYP450 3A4 inhibitor Non-inhibitor 0.9001 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9268 Ames test Non AMES toxic 0.9008 Carcinogenicity Non-carcinogens 0.9581 Biodegradation Not ready biodegradable 0.6308 Rat acute toxicity 2.0279 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9614 hERG inhibition (predictor II) Non-inhibitor 0.5271
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-016r-0636900000-86997f82913b12c0cec3 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-029i-0941300000-1d947b9d248a31c3c393 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-040a-1911100000-65595be138ed1381f165 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-06rf-2924200000-0c3885e568177b42c36c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-06r7-6921000000-c891704f15e4a374ee7e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004u-6950000000-686516e7d23e26a1eb9f 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]- 183.79445 predictedDeepCCS 1.0 (2019) [M+H]+ 185.61934 predictedDeepCCS 1.0 (2019) [M+Na]+ 191.54305 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPenicillin-binding protein 2X
- Kind
- Protein
- Organism
- Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
- Pharmacological action
- Unknown
- General Function
- Penicillin binding
- Specific Function
- Penicillin-binding proteins (PBPs) function in the late steps of murein biosynthesis. Beta-lactams inactivate the PBPs by acylating an essential serine residue in the active site of these proteins.
- Gene Name
- pbpX
- Uniprot ID
- P59676
- Uniprot Name
- Penicillin-binding protein 2X
- Molecular Weight
- 82342.565 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52