NAV

B-2-Octylglucoside

Identification

总的来说ic Name
B-2-Octylglucoside
DrugBank Accession Number
DB03152
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
 3D
Similar Structures
Weight
Average: 292.3685
Monoisotopic: 292.188588628
Chemical Formula
C14H28O6
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
UH subunit of photosynthetic reaction center complex Not Available Thermochromatium tepidum
UAquaporin Z Not Available Escherichia coli (strain K12)
UCytochrome b Not Available Rhodobacter sphaeroides
UUbiquinol-cytochrome c reductase iron-sulfur subunit Not Available Rhodobacter sphaeroides
UCytochrome c1 Not Available Rhodobacter sphaeroides
URhodopsin Not Available Humans
UProtein-glutamine gamma-glutamyltransferase E Not Available Humans
UDNA polymerase I, thermostable Not Available Thermus aquaticus
UAquaporin Z Not Available Shigella flexneri
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

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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 byClassyfire
Description
This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
Hexoses
Alternative Parents
Oxanes/二级醇/Hemiacetals/Polyols/Oxacyclic compounds/Dialkyl ethers/Primary alcohols/Hydrocarbon derivatives
Substituents
Alcohol/Aliphatic heteromonocyclic compound/Dialkyl ether/Ether/Hemiacetal/Hexose monosaccharide/Hydrocarbon derivative/Organoheterocyclic compound/Oxacycle/Oxane
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BVHPDIWLWHHJPD-RKQHYHRCSA-N
InChI
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
IUPAC Name
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-(octyloxy)oxane-2,4,5-triol
SMILES
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])OCCCCCCCC

References

总的来说al References
Not Available
PubChem Compound
445463
PubChem Substance
46504476
ChemSpider
393100
ZINC
ZINC000015651153
PDBe Ligand
BGL
PDB项
1eys/1l9n/1rc2/1taq/1tau/2abm/2qjk/2qjp/2qjy/3cap…
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Clinical Trials

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Phase Status Purpose Conditions Count

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 15.2 mg/mL ALOGPS
logP 1.2 ALOGPS
logP 0.81 Chemaxon
logS -1.3 ALOGPS
pKa (Strongest Acidic) 11.33 Chemaxon
pKa (Strongest Basic) -3 Chemaxon
Physiological Charge 0 Chemaxon
Hydrogen Acceptor Count 6 Chemaxon
Hydrogen Donor Count 4 Chemaxon
Polar Surface Area 99.38 Å2 Chemaxon
Rotatable Bond Count 9 Chemaxon
Refractivity 72.95 m3·mol-1 Chemaxon
Polarizability 33.39 Å3 Chemaxon
Number of Rings 1 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter Yes Chemaxon
Veber's Rule No Chemaxon
MDDR-like Rule No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption - 0.5967
Blood Brain Barrier - 0.5311
Caco-2 permeable - 0.7406
P-glycoprotein substrate Substrate 0.6838
P-glycoprotein inhibitor I Non-inhibitor 0.773
P-glycoprotein inhibitor II Non-inhibitor 0.8709
Renal organic cation transporter Non-inhibitor 0.833
CYP450 2C9 substrate Non-substrate 0.8441
CYP450 2D6 substrate Non-substrate 0.8238
CYP450 3A4 substrate Non-substrate 0.5586
CYP450 1A2 substrate Non-inhibitor 0.8661
CYP450 2C9 inhibitor Non-inhibitor 0.8839
CYP450 2D6 inhibitor Non-inhibitor 0.92
CYP450 2C19 inhibitor Non-inhibitor 0.7443
CYP450 3A4 inhibitor Non-inhibitor 0.8685
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9235
Ames test Non AMES toxic 0.8908
Carcinogenicity Non-carcinogens 0.949
Biodegradation Ready biodegradable 0.7562
Rat acute toxicity 1.4828 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8624
hERG inhibition (predictor II) Non-inhibitor 0.6009
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available
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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Details 1.H subunit of photosynthetic reaction center complex
Kind
Protein
Organism
Thermochromatium tepidum
Pharmacological action
Unknown
总的来说al Function
Electron transporter, transferring electrons within the cyclic electron transport pathway of photosynthesis activity
Specific Function
Not Available
Gene Name
puhA
Uniprot ID
Q93RD8
Uniprot Name
H subunit of photosynthetic reaction center complex
分子量
27846.75 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. [Article]
Details 2.Aquaporin Z
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
总的来说al Function
Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing cells. It mediates rapid entry or exit of water in response to abrupt changes in osmolarity.
Specific Function
Identical protein binding
Gene Name
aqpZ
Uniprot ID
P60844
Uniprot Name
Aquaporin Z
分子量
23702.58 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. [Article]
Details 3.Cytochrome b
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
总的来说al Function
Ubiquinol-cytochrome-c reductase activity
Specific Function
组件的ubiquinol-cytochrome c还原酶complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis.
Gene Name
petB
Uniprot ID
Q02761
Uniprot Name
Cytochrome b
分子量
50049.39 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. [Article]
Details 4.Ubiquinol-cytochrome c reductase iron-sulfur subunit
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
总的来说al Function
Ubiquinol-cytochrome-c reductase activity
Specific Function
组件的ubiquinol-cytochrome c还原酶complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis.
Gene Name
petA
Uniprot ID
Q02762
Uniprot Name
Ubiquinol-cytochrome c reductase iron-sulfur subunit
分子量
19910.27 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. [Article]
Details 5.Cytochrome c1
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
总的来说al Function
Metal ion binding
Specific Function
组件的ubiquinol-cytochrome c还原酶complex (complex III or cytochrome b-c1 complex), which is a respiratory chain that generates an electrochemical potential coupled to ATP synthesis...
Gene Name
petC
Uniprot ID
Q02760
Uniprot Name
Cytochrome c1
分子量
30603.48 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. [Article]
Details 6.Rhodopsin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
总的来说al 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
分子量
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. [Article]
Details 7.Protein-glutamine gamma-glutamyltransferase E
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
总的来说al Function
Transferase activity, transferring acyl groups
Specific Function
Catalyzes the calcium-dependent formation of isopeptide cross-links between glutamine and lysine residues in various proteins, as well as the conjugation of polyamines to proteins. Involved in the ...
Gene Name
TGM3
Uniprot ID
Q08188
Uniprot Name
Protein-glutamine gamma-glutamyltransferase E
分子量
76631.26 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]
  3. 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]
Details 8.DNA polymerase I, thermostable
Kind
Protein
Organism
Thermus aquaticus
Pharmacological action
Unknown
总的来说al Function
Nucleoside binding
Specific Function
Not Available
Gene Name
polA
Uniprot ID
P19821
Uniprot Name
DNA polymerase I, thermostable
分子量
93909.075 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]
  3. 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]
Details 9.Aquaporin Z
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
总的来说al Function
水通道活动
Specific Function
Channel that permits osmotically driven movement of water in both directions. It is involved in the osmoregulation and in the maintenance of cell turgor during volume expansion in rapidly growing c...
Gene Name
aqpZ
Uniprot ID
O68874
Uniprot Name
Aquaporin Z
分子量
23702.58 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