B-2-Octylglucoside

Identification

Generic Name
B-2-Octylglucoside
DrugBank Accession Number
DB03152
Background

Not Available

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

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UH subunit of photosynthetic reaction center complexNot AvailableThermochromatium tepidum
UAquaporin ZNot AvailableEscherichia coli (strain K12)
UCytochrome bNot AvailableRhodobacter sphaeroides
UUbiquinol-cytochrome c reductase iron-sulfur subunitNot AvailableRhodobacter sphaeroides
UCytochrome c1Not AvailableRhodobacter sphaeroides
URhodopsinNot AvailableHumans
UProtein-glutamine gamma-glutamyltransferase ENot AvailableHumans
UDNA polymerase I, thermostableNot AvailableThermus aquaticus
UAquaporin ZNot AvailableShigella 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/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 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 / Secondary alcohols / 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

General References
Not Available
PubChem Compound
445463
PubChem Substance
46504476
ChemSpider
393100
ZINC
ZINC000015651153
PDBe Ligand
BGL
PDB Entries
1eys / 1l9n / 1rc2 / 1taq / 1tau / 2abm / 2qjk / 2qjp / 2qjy / 3cap
show 4 more

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 Solubility15.2 mg/mLALOGPS
logP1.2ALOGPS
logP0.81Chemaxon
logS-1.3ALOGPS
pKa (Strongest Acidic)11.33Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area99.38 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity72.95 m3·mol-1Chemaxon
Polarizability33.39 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-MSsplash10-0wbi-9650000000-ce83efdfdfa4a7036ec7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0190000000-d6fb21618f8a621efa82
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0590000000-1d64d55fa2ab1ac2224d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-054p-4980000000-5d9b73d624b748e5a1f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9540000000-0bcb8f526746aede3c46
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052o-9520000000-28017e90be89d28f75e7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0570-8920000000-f8f874ece580160e995b
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]-187.2522
predicted
DeepCCS 1.0 (2019)
[M+H]+189.14803
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.92726
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Thermochromatium tepidum
Pharmacological action
Unknown
General 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
Molecular Weight
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]
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General 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
Molecular Weight
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]
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
Ubiquinol-cytochrome-c reductase activity
Specific Function
Component of the ubiquinol-cytochrome c reductase 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
Molecular Weight
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]
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
Ubiquinol-cytochrome-c reductase activity
Specific Function
Component of the ubiquinol-cytochrome c reductase 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
Molecular Weight
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]
Kind
Protein
Organism
Rhodobacter sphaeroides
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Component of the ubiquinol-cytochrome c reductase 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
Molecular Weight
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]
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. [Article]
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General 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
Molecular Weight
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]
Kind
Protein
Organism
Thermus aquaticus
Pharmacological action
Unknown
General Function
Nucleoside binding
Specific Function
Not Available
Gene Name
polA
Uniprot ID
P19821
Uniprot Name
DNA polymerase I, thermostable
Molecular Weight
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]
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Water channel activity
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
Molecular Weight
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