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Identification
Name2-Hexyloxy-6-Hydroxymethyl-Tetrahydro-Pyran-3,4,5-Triol
Accession NumberDB04141  (EXPT00697)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 264.3154
Monoisotopic: 264.1572885
Chemical FormulaC12H24O6
InChI KeyInChIKey=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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassAlkyl Glycosides
SubclassNot Available
Direct parentAlkyl Glycosides
Alternative parentsO-glycosyl Compounds; Hexoses; Oxanes; Secondary Alcohols; 1,2-Diols; Primary Alcohols; Acetals; Polyamines
Substituentsoxane; saccharide; monosaccharide; polyol; secondary alcohol; 1,2-diol; primary alcohol; polyamine; acetal; ether; alcohol
Classification descriptionThis compound belongs to the alkyl glycosides. These are lipids containing a glycosyl moiety (one or several units) linked to the hydroxyl group of a fatty alcohol.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8839
CYP450 2D6 substrate Non-inhibitor 0.92
CYP450 2C19 substrate Non-inhibitor 0.7443
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility5.70e+01 g/lALOGPS
logP0.14ALOGPS
logP-0.076ChemAxon
logS-0.67ALOGPS
pKa (strongest acidic)12.21ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area99.38ChemAxon
rotatable bond count7ChemAxon
refractivity63.75ChemAxon
polarizability28.02ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound447027
PubChem Substance46505303
ChemSpider394237
HETBHG
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Histo-blood group ABO system transferase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Histo-blood group ABO system transferase P16442 Details

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. Pubmed
  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. Pubmed
  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. Pubmed

2. Cytochrome c1, heme protein, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome c1, heme protein, mitochondrial P08574 Details

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

3. Cytochrome b

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b P00156 Details

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

4. Cytochrome b-c1 complex subunit 1, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 1, mitochondrial P31930 Details

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

5. Cytochrome b-c1 complex subunit 2, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 2, mitochondrial P22695 Details

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

6. Cytochrome b-c1 complex subunit 6, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 6, mitochondrial P07919 Details

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

7. Cytochrome b-c1 complex subunit 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 8 O14949 Details

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

8. Cytochrome b-c1 complex subunit Rieske, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit Rieske, mitochondrial P47985 Details

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

9. Cytochrome b-c1 complex subunit 7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 7 P14927 Details

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

10. Cytochrome b-c1 complex subunit 9

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Cytochrome b-c1 complex subunit 9 Q9UDW1 Details

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

11. Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial P31040 Details

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

12. Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial P21912 Details

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

13. Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase [ubiquinone] cytochrome b small subunit, mitochondrial O14521 Details

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

14. Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Electron transfer flavoprotein-ubiquinone oxidoreductase, mitochondrial Q16134 Details

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

15. Succinate dehydrogenase cytochrome b560 subunit, mitochondrial

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Succinate dehydrogenase cytochrome b560 subunit, mitochondrial Q99643 Details

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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23