Identification
- Generic Name
- B-2-Octylglucoside
- DrugBank Accession Number
- DB03152
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for B-2-Octylglucoside (DB03152)
- Weight
- Average: 292.3685
Monoisotopic: 292.188588628 - Chemical Formula
- C14H28O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 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
- External Links
- 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 2 more
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 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
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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52