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Identification
NameSINAPINATE
Accession NumberDB08587
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 224.21
Monoisotopic: 224.068473494
Chemical FormulaC11H12O5
InChI KeyInChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N
InChI
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
IUPAC Name
(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
SMILES
COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassPhenylpropanoids and Polyketides
ClassCinnamic Acids and Derivatives
SubclassCinnamic Acids
Direct parentCinnamic Acids
Alternative parentsHydroxycinnamic Acids; Coumaric Acids and Derivatives; Methoxyphenols and Derivatives; Phenylpropenes; Anisoles; Styrenes; Alkyl Aryl Ethers; Enones; Polyols; Polyamines; Carboxylic Acids; Enolates; Enols
Substituentsmethoxyphenol; phenylpropene; anisole; phenol ether; styrene; alkyl aryl ether; phenol derivative; benzene; enone; polyol; enol; ether; carboxylic acid; carboxylic acid derivative; polyamine; enolate
Classification descriptionThis compound belongs to the cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
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 + 0.9578
Blood Brain Barrier + 0.5785
Caco-2 permeable + 0.7324
P-glycoprotein substrate Non-substrate 0.5655
P-glycoprotein inhibitor I Non-inhibitor 0.873
P-glycoprotein inhibitor II Non-inhibitor 0.8588
Renal organic cation transporter Non-inhibitor 0.9159
CYP450 2C9 substrate Non-substrate 0.7999
CYP450 2D6 substrate Non-substrate 0.8919
CYP450 3A4 substrate Non-substrate 0.6052
CYP450 1A2 substrate Non-inhibitor 0.8445
CYP450 2C9 substrate Non-inhibitor 0.838
CYP450 2D6 substrate Non-inhibitor 0.9297
CYP450 2C19 substrate Non-inhibitor 0.7182
CYP450 3A4 substrate Non-inhibitor 0.8748
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7608
Ames test Non AMES toxic 0.9023
Carcinogenicity Non-carcinogens 0.8848
Biodegradation Ready biodegradable 0.5854
Rat acute toxicity 2.2035 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9815
hERG inhibition (predictor II) Non-inhibitor 0.9688
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility6.31e-01 g/lALOGPS
logP1.63ALOGPS
logP1.52ChemAxon
logS-2.5ALOGPS
pKa (strongest acidic)3.61ChemAxon
pKa (strongest basic)-4.6ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area75.99ChemAxon
rotatable bond count4ChemAxon
refractivity57.97ChemAxon
polarizability22.32ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
ChEBI15714
ChEMBL
HETSXX
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Endo-1,4-beta-xylanase Y

Kind: protein

Organism: Clostridium thermocellum

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase Y P51584 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 September 15, 2010 15:33 / Updated on September 16, 2013 18:10