B-nonylglucoside

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
B-nonylglucoside
Accession Number
DB02451  (EXPT00730)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
69984-73-2
Weight
Average: 306.3951
Monoisotopic: 306.204238692
Chemical Formula
C15H30O6
InChI Key
QFAPUKLCALRPLH-UXXRCYHCSA-N
InChI
InChI=1S/C15H30O6/c1-2-3-4-5-6-7-8-9-20-15-14(19)13(18)12(17)11(10-16)21-15/h11-19H,2-10H2,1H3/t11-,12-,13+,14-,15-/m1/s1
IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(nonyloxy)oxane-3,4,5-triol
SMILES
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCytochrome c oxidase subunit 1Not AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UCytochrome c oxidase subunit 2Not AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
UCytochrome c oxidase polypeptide 2ANot AvailableThermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
URhodopsinNot AvailableHumans
UAquaporin-1Not AvailableHumans
UColipaseNot AvailableHumans
UPancreatic triacylglycerol lipaseNot AvailableHumans
UCytochrome c oxidase subunit 1Not AvailableThermus thermophilus
UCytochrome c oxidase subunit 2Not AvailableThermus thermophilus
ULens fiber major intrinsic proteinNot AvailableHumans
URhomboid protease GlpGNot AvailableEscherichia coli (strain K12)
UG protein-activated inward rectifier potassium channel 1Not AvailableHumans
UPutative inward rectifier potassium channelNot AvailableBurkholderia xenovorans (strain LB400)
UArginine/agmatine antiporterNot AvailableEscherichia coli O157:H7
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
155448
PubChem Substance
46508456
ChemSpider
136941
ChEMBL
CHEMBL490225
HET
BNG
PDB Entries
1ehk / 1hzx / 1j4n / 1l9h / 1lpa / 1rwt / 1vgo / 1xme / 1ymg / 2ic8
show 79 more

Clinical Trials

Clinical Trials
Not Available

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 Solubility8.64 mg/mLALOGPS
logP1.72ALOGPS
logP1.26ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity77.55 m3·mol-1ChemAxon
Polarizability35.42 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.5967
Blood Brain Barrier-0.5311
Caco-2 permeable-0.7406
P-glycoprotein substrateSubstrate0.6838
P-glycoprotein inhibitor INon-inhibitor0.773
P-glycoprotein inhibitor IINon-inhibitor0.8709
Renal organic cation transporterNon-inhibitor0.833
CYP450 2C9 substrateNon-substrate0.8441
CYP450 2D6 substrateNon-substrate0.8238
CYP450 3A4 substrateNon-substrate0.5586
CYP450 1A2 substrateNon-inhibitor0.8661
CYP450 2C9 inhibitorNon-inhibitor0.8839
CYP450 2D6 inhibitorNon-inhibitor0.92
CYP450 2C19 inhibitorNon-inhibitor0.7443
CYP450 3A4 inhibitorNon-inhibitor0.8685
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9235
Ames testNon AMES toxic0.8908
CarcinogenicityNon-carcinogens0.949
BiodegradationReady biodegradable0.7562
Rat acute toxicity1.4828 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8624
hERG inhibition (predictor II)Non-inhibitor0.6009
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Hexoses / Alkyl glycosides / O-glycosyl compounds / Oxanes / Secondary alcohols / Polyols / Oxacyclic compounds / Acetals / Primary alcohols / Hydrocarbon derivatives
Substituents
Fatty acyl glycoside of mono- or disaccharide / Alkyl glycoside / Hexose monosaccharide / Glycosyl compound / O-glycosyl compound / Monosaccharide / Oxane / Secondary alcohol / Acetal / Organoheterocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Not Available
Gene Name
cbaA
Uniprot ID
Q5SJ79
Uniprot Name
Cytochrome c oxidase subunit 1
Molecular Weight
62526.995 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Cytochrome-c oxidase activity
Specific Function
Subunits I and II form the functional core of the enzyme complex. Electrons originating in cytochrome c are transferred via heme a and Cu(A) to the binuclear center formed by heme a3 and Cu(B).
Gene Name
cbaB
Uniprot ID
Q5SJ80
Uniprot Name
Cytochrome c oxidase subunit 2
Molecular Weight
18563.305 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Thermus thermophilus (strain HB8 / ATCC 27634 / DSM 579)
Pharmacological action
Unknown
General Function
Cytochrome-c oxidase activity
Specific Function
Not Available
Gene Name
cbaD
Uniprot ID
P82543
Uniprot Name
Cytochrome c oxidase polypeptide 2A
Molecular Weight
3766.595 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Photoreceptor activity
Specific Function
Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a ...
Gene Name
RHO
Uniprot ID
P08100
Uniprot Name
Rhodopsin
Molecular Weight
38892.335 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Water transmembrane transporter activity
Specific Function
Forms a water-specific channel that provides the plasma membranes of red cells and kidney proximal tubules with high permeability to water, thereby permitting water to move in the direction of an o...
Gene Name
AQP1
Uniprot ID
P29972
Uniprot Name
Aquaporin-1
Molecular Weight
28525.68 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Enzyme activator activity
Specific Function
Colipase is a cofactor of pancreatic lipase. It allows the lipase to anchor itself to the lipid-water interface. Without colipase the enzyme is washed off by bile salts, which have an inhibitory ef...
Gene Name
CLPS
Uniprot ID
P04118
Uniprot Name
Colipase
Molecular Weight
11953.685 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Triglyceride lipase activity
Specific Function
Not Available
Gene Name
PNLIP
Uniprot ID
P16233
Uniprot Name
Pancreatic triacylglycerol lipase
Molecular Weight
51156.48 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Not Available
Gene Name
cbaA
Uniprot ID
Q56408
Uniprot Name
Cytochrome c oxidase subunit 1
Molecular Weight
11633.705 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Thermus thermophilus
Pharmacological action
Unknown
General Function
Cytochrome-c oxidase activity
Specific Function
Subunits I and II form the functional core of the enzyme complex. Electrons originating in cytochrome c are transferred via heme a and Cu(A) to the binuclear center formed by heme a3 and Cu(B).
Gene Name
cbaB
Uniprot ID
P98052
Uniprot Name
Cytochrome c oxidase subunit 2
Molecular Weight
14803.78 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Water channel activity
Specific Function
Water channel. Channel activity is down-regulated by CALM when cytoplasmic Ca(2+) levels are increased. May be responsible for regulating the osmolarity of the lens. Interactions between homotetram...
Gene Name
MIP
Uniprot ID
P30301
Uniprot Name
Lens fiber major intrinsic protein
Molecular Weight
28121.5 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Rhomboid-type serine protease that catalyzes intramembrane proteolysis.
Gene Name
glpG
Uniprot ID
P09391
Uniprot Name
Rhomboid protease GlpG
Molecular Weight
31306.455 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
G-protein activated inward rectifier potassium channel activity
Specific Function
This potassium channel is controlled by G proteins. Inward rectifier potassium channels are characterized by a greater tendency to allow potassium to flow into the cell rather than out of it. Their...
Gene Name
KCNJ3
Uniprot ID
P48549
Uniprot Name
G protein-activated inward rectifier potassium channel 1
Molecular Weight
56602.84 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Burkholderia xenovorans (strain LB400)
Pharmacological action
Unknown
General Function
Inward rectifier potassium channel activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q146M9
Uniprot Name
Putative inward rectifier potassium channel
Molecular Weight
36242.21 Da
References
  1. 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. [PubMed:10592235]
Kind
Protein
Organism
Escherichia coli O157:H7
Pharmacological action
Unknown
General Function
Antiporter activity
Specific Function
Major component of the acid-resistance (AR) system allowing enteric pathogens to survive the acidic environment in the stomach. Exchanges extracellular arginine for its intracellular decarboxylatio...
Gene Name
adiC
Uniprot ID
P60063
Uniprot Name
Arginine/agmatine antiporter
Molecular Weight
46842.13 Da
References
  1. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on June 04, 2019 05:34