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Identification
NameMethyl alpha-D-mannoside
Accession NumberDB01979  (DB02284, EXPT02195)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number25281-48-5
WeightAverage: 194.1825
Monoisotopic: 194.07903818
Chemical FormulaC7H14O6
InChI KeyInChIKey=HOVAGTYPODGVJG-VEIUFWFVSA-N
InChI
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6+,7+/m1/s1
IUPAC Name
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
SMILES
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentO-glycosyl Compounds
Alternative parentsHexoses; Oxanes; Secondary Alcohols; 1,2-Diols; Primary Alcohols; Acetals; Polyamines
Substituentsmonosaccharide; oxane; polyol; 1,2-diol; secondary alcohol; primary alcohol; polyamine; ether; acetal; alcohol
Classification descriptionThis compound belongs to the o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
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 - 0.8373
Blood Brain Barrier - 0.6148
Caco-2 permeable - 0.816
P-glycoprotein substrate Non-substrate 0.5495
P-glycoprotein inhibitor I Non-inhibitor 0.8601
P-glycoprotein inhibitor II Non-inhibitor 0.9393
Renal organic cation transporter Non-inhibitor 0.8694
CYP450 2C9 substrate Non-substrate 0.8127
CYP450 2D6 substrate Non-substrate 0.8781
CYP450 3A4 substrate Non-substrate 0.6131
CYP450 1A2 substrate Non-inhibitor 0.9648
CYP450 2C9 substrate Non-inhibitor 0.9535
CYP450 2D6 substrate Non-inhibitor 0.9548
CYP450 2C19 substrate Non-inhibitor 0.9453
CYP450 3A4 substrate Non-inhibitor 0.9688
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9437
Ames test Non AMES toxic 0.6078
Carcinogenicity Non-carcinogens 0.9654
Biodegradation Ready biodegradable 0.9022
Rat acute toxicity 1.1350 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9535
hERG inhibition (predictor II) Non-inhibitor 0.9412
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.62e+02 g/lALOGPS
logP-2.5ALOGPS
logP-2.3ChemAxon
logS0.65ALOGPS
pKa (strongest acidic)12.21ChemAxon
pKa (strongest basic)-3ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count6ChemAxon
hydrogen donor count4ChemAxon
polar surface area99.38ChemAxon
rotatable bond count2ChemAxon
refractivity40.67ChemAxon
polarizability18.18ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChEBI43943
ChEMBL
HETMMA
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Mannose-binding protein C

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mannose-binding protein C P11226 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

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