6-o-Capryloylsucrose

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
TargetActionsOrganism
UPenicillin-binding protein 2XNot AvailableStreptococcus 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
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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 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
PubChem Compound
447970
PubChem Substance
46507179
ChemSpider
394913
ZINC
ZINC000015894686
PDB Entries
1pyy / 3v8v / 3v97

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 Solubility12.9 mg/mLALOGPS
logP-0.66ALOGPS
logP-1.2Chemaxon
logS-1.6ALOGPS
pKa (Strongest Acidic)11.84Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area195.6 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity105.56 m3·mol-1Chemaxon
Polarizability47.52 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5258
Blood Brain Barrier-0.5565
Caco-2 permeable-0.7939
P-glycoprotein substrateSubstrate0.6904
P-glycoprotein inhibitor INon-inhibitor0.7482
P-glycoprotein inhibitor IINon-inhibitor0.8287
Renal organic cation transporterNon-inhibitor0.8207
CYP450 2C9 substrateNon-substrate0.8436
CYP450 2D6 substrateNon-substrate0.8234
CYP450 3A4 substrateNon-substrate0.5134
CYP450 1A2 substrateNon-inhibitor0.8744
CYP450 2C9 inhibitorNon-inhibitor0.878
CYP450 2D6 inhibitorNon-inhibitor0.9316
CYP450 2C19 inhibitorNon-inhibitor0.8365
CYP450 3A4 inhibitorNon-inhibitor0.9001
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9268
Ames testNon AMES toxic0.9008
CarcinogenicityNon-carcinogens0.9581
BiodegradationNot ready biodegradable0.6308
Rat acute toxicity2.0279 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9614
hERG inhibition (predictor II)Non-inhibitor0.5271
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/MSsplash10-016r-0636900000-86997f82913b12c0cec3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-029i-0941300000-1d947b9d248a31c3c393
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-040a-1911100000-65595be138ed1381f165
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-06rf-2924200000-0c3885e568177b42c36c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06r7-6921000000-c891704f15e4a374ee7e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004u-6950000000-686516e7d23e26a1eb9f
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]-183.79445
predicted
DeepCCS 1.0 (2019)
[M+H]+185.61934
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.54305
predicted
DeepCCS 1.0 (2019)

Targets

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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
  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 June 12, 2020 16:52