Identification
- Generic Name
- 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol
- DrugBank Accession Number
- DB04141
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol (DB04141)
- Weight
- Average: 264.3154
Monoisotopic: 264.1572885 - Chemical Formula
- C12H24O6
- 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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
- 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. View sample adverse effects data in our new Data Library!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 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
- Acetal / Alcohol / Aliphatic heteromonocyclic compound / Alkyl glycoside / Fatty acyl glycoside of mono- or disaccharide / Glycosyl compound / Hexose monosaccharide / Hydrocarbon derivative / Monosaccharide / O-glycosyl compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JVAZJLFFSJARQM-YBXAARCKSA-N
- InChI
- InChI=1S/C12H24O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h8-16H,2-7H2,1H3/t8-,9+,10+,11-,12-/m1/s1
- IUPAC Name
- (2R,3R,4S,5R,6R)-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
- SMILES
- [H][C@]1(O)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447027
- PubChem Substance
- 46505303
- ChemSpider
- 394237
- ZINC
- ZINC000005973056
- PDBe Ligand
- BHG
- PDB Entries
- 1lzi / 1lzj / 1wt1 / 1wt3 / 2gmh / 2h88 / 2h89 / 2wqy
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 57.0 mg/mL ALOGPS logP 0.14 ALOGPS logP -0.076 Chemaxon logS -0.67 ALOGPS pKa (Strongest Acidic) 12.21 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 7 Chemaxon Refractivity 63.75 m3·mol-1 Chemaxon Polarizability 28.11 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 splash10-0pbj-9430000000-cfbae7211ee9f70223fe Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014m-7190000000-d739145b5e2d7a2e52dc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0690000000-aa26cc9d26f28f7a22b6 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0bt9-9720000000-37221286bee8347cf810 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-9410000000-253690de84856cc92788 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9610000000-c2c83f6f736674103d78 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05al-9200000000-35a928cff9187f738320 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 152.99805 predictedDeepCCS 1.0 (2019) [M+H]+ 155.39415 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.60716 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Metal ion binding
- Specific Function
- This is the heme-containing component of the cytochrome b-c1 complex, which accepts electrons from Rieske protein and transfers electrons to cytochrome c in the mitochondrial respiratory chain.
- Gene Name
- CYC1
- Uniprot ID
- P08574
- Uniprot Name
- Cytochrome c1, heme protein, mitochondrial
- Molecular Weight
- 35421.61 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
- 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
- MT-CYB
- Uniprot ID
- P00156
- Uniprot Name
- Cytochrome b
- Molecular Weight
- 42717.055 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
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRC1
- Uniprot ID
- P31930
- Uniprot Name
- Cytochrome b-c1 complex subunit 1, mitochondrial
- Molecular Weight
- 52645.305 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
- Zinc ion binding
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. The core protein 2 is required fo...
- Gene Name
- UQCRC2
- Uniprot ID
- P22695
- Uniprot Name
- Cytochrome b-c1 complex subunit 2, mitochondrial
- Molecular Weight
- 48442.6 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
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This protein may mediate formatio...
- Gene Name
- UQCRH
- Uniprot ID
- P07919
- Uniprot Name
- Cytochrome b-c1 complex subunit 6, mitochondrial
- Molecular Weight
- 10738.68 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
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit, together with cytoc...
- Gene Name
- UQCRQ
- Uniprot ID
- O14949
- Uniprot Name
- Cytochrome b-c1 complex subunit 8
- Molecular Weight
- 9906.315 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
- 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
- UQCRFS1
- Uniprot ID
- P47985
- Uniprot Name
- Cytochrome b-c1 complex subunit Rieske, mitochondrial
- Molecular Weight
- 29667.695 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
- Not Available
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This component is involved in red...
- Gene Name
- UQCRB
- Uniprot ID
- P14927
- Uniprot Name
- Cytochrome b-c1 complex subunit 7
- Molecular Weight
- 13530.34 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
- Ubiquinol-cytochrome-c reductase activity
- Specific Function
- This is a component of the ubiquinol-cytochrome c reductase complex (complex III or cytochrome b-c1 complex), which is part of the mitochondrial respiratory chain. This subunit interacts with cytoc...
- Gene Name
- UQCR10
- Uniprot ID
- Q9UDW1
- Uniprot Name
- Cytochrome b-c1 complex subunit 9
- Molecular Weight
- 7308.42 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
- Succinate dehydrogenase activity
- Specific Function
- Flavoprotein (FP) subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate ...
- Gene Name
- SDHA
- Uniprot ID
- P31040
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial
- Molecular Weight
- 72690.975 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
- Ubiquinone binding
- Specific Function
- Iron-sulfur protein (IP) subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from suc...
- Gene Name
- SDHB
- Uniprot ID
- P21912
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial
- Molecular Weight
- 31629.365 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
- Ubiquinone binding
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate...
- Gene Name
- SDHD
- Uniprot ID
- O14521
- Uniprot Name
- Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial
- Molecular Weight
- 17042.82 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
- Ubiquinone binding
- Specific Function
- Accepts electrons from ETF and reduces ubiquinone.
- Gene Name
- ETFDH
- Uniprot ID
- Q16134
- Uniprot Name
- Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial
- Molecular Weight
- 68494.96 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
- Succinate dehydrogenase activity
- Specific Function
- Membrane-anchoring subunit of succinate dehydrogenase (SDH) that is involved in complex II of the mitochondrial electron transport chain and is responsible for transferring electrons from succinate...
- Gene Name
- SDHC
- Uniprot ID
- Q99643
- Uniprot Name
- Succinate dehydrogenase cytochrome b560 subunit, mitochondrial
- Molecular Weight
- 18610.03 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
- Metal ion binding
- Specific Function
- This protein is the basis of the ABO blood group system. The histo-blood group ABO involves three carbohydrate antigens: A, B, and H. A, B, and AB individuals express a glycosyltransferase activity...
- Gene Name
- ABO
- Uniprot ID
- P16442
- Uniprot Name
- Histo-blood group ABO system transferase
- Molecular Weight
- 40933.555 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52