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Identification
Name2-[3,4-Dihydroxy-2-Hydroxymethyl-5-(2-Hydroxy-Nonyl)-Tetrahydro-Furan-2-Yloxy]-6-Hydroxymethyl-Tetra Hydro-Pyran-3,4,5-Triol
Accession NumberDB01998  (EXPT02980)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 454.5091
Monoisotopic: 454.241412058
Chemical FormulaC20H38O11
InChI KeyInChIKey=IMFJFQAURAFEAH-WXZRAZJNSA-N
InChI
InChI=1S/C20H38O11/c1-2-3-4-5-6-7-11(23)8-12-15(25)18(28)20(10-22,30-12)31-19-17(27)16(26)14(24)13(9-21)29-19/h11-19,21-28H,2-10H2,1H3/t11-,12+,13+,14+,15+,16-,17+,18-,19-,20+/m1/s1
IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(2S,3R,4R,5S)-3,4-dihydroxy-2-(hydroxymethyl)-5-[(2R)-2-hydroxynonyl]oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
CCCCCCC[C@@H](O)C[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassAlkyl Glycosides
SubclassNot Available
Direct parentAlkyl Glycosides
Alternative parentsO-glycosyl Compounds; C-glycosyl Compounds; Hexoses; Fatty Alcohols; Oxanes; Tetrahydrofurans; Oxolanes; Secondary Alcohols; 1,2-Diols; Polyamines; Acetals; Primary Alcohols
Substituentsfatty alcohol; oxane; saccharide; monosaccharide; tetrahydrofuran; oxolane; polyol; 1,2-diol; secondary alcohol; 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 - 0.5411
Blood Brain Barrier - 0.5113
Caco-2 permeable - 0.7857
P-glycoprotein substrate Substrate 0.7133
P-glycoprotein inhibitor I Non-inhibitor 0.702
P-glycoprotein inhibitor II Non-inhibitor 0.8882
Renal organic cation transporter Non-inhibitor 0.85
CYP450 2C9 substrate Non-substrate 0.849
CYP450 2D6 substrate Non-substrate 0.8185
CYP450 3A4 substrate Non-substrate 0.5297
CYP450 1A2 substrate Non-inhibitor 0.8928
CYP450 2C9 substrate Non-inhibitor 0.8931
CYP450 2D6 substrate Non-inhibitor 0.9357
CYP450 2C19 substrate Non-inhibitor 0.8575
CYP450 3A4 substrate Non-inhibitor 0.8944
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9496
Ames test Non AMES toxic 0.9264
Carcinogenicity Non-carcinogens 0.9557
Biodegradation Not ready biodegradable 0.6965
Rat acute toxicity 2.1727 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9427
hERG inhibition (predictor II) Non-inhibitor 0.5244
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.50e+01 g/lALOGPS
logP-0.81ALOGPS
logP-1.3ChemAxon
logS-1.5ALOGPS
pKa (strongest acidic)11.85ChemAxon
pKa (strongest basic)-2.7ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count11ChemAxon
hydrogen donor count8ChemAxon
polar surface area189.53ChemAxon
rotatable bond count12ChemAxon
refractivity105.59ChemAxon
polarizability47.33ChemAxon
number of rings2ChemAxon
bioavailability0ChemAxon
rule of fiveNoChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound46936281
PubChem Substance46507361
ChemSpider2610458
HETSUM
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Alpha-1-antitrypsin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Alpha-1-antitrypsin P01009 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

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