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Identification
Name3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID
Accession NumberDB07767
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 194.184
Monoisotopic: 194.057908808
Chemical FormulaC10H10O4
InChI KeyKSEBMYQBYZTDHS-HWKANZROSA-N
InChI
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
IUPAC Name
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
SMILES
COC1=CC(\C=C\C(O)=O)=CC=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 + 0.9614
Blood Brain Barrier - 0.5305
Caco-2 permeable + 0.7183
P-glycoprotein substrate Non-substrate 0.5662
P-glycoprotein inhibitor I Non-inhibitor 0.9018
P-glycoprotein inhibitor II Non-inhibitor 0.8895
Renal organic cation transporter Non-inhibitor 0.9086
CYP450 2C9 substrate Non-substrate 0.7464
CYP450 2D6 substrate Non-substrate 0.8922
CYP450 3A4 substrate Non-substrate 0.6289
CYP450 1A2 substrate Non-inhibitor 0.7513
CYP450 2C9 substrate Non-inhibitor 0.5793
CYP450 2D6 substrate Non-inhibitor 0.9588
CYP450 2C19 substrate Non-inhibitor 0.6276
CYP450 3A4 substrate Non-inhibitor 0.924
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7745
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.9076
Biodegradation Ready biodegradable 0.7554
Rat acute toxicity 1.4314 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9754
hERG inhibition (predictor II) Non-inhibitor 0.9575
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.06e-01 g/lALOGPS
logP1.58ALOGPS
logP1.67ChemAxon
logS-2.3ALOGPS
pKa (strongest acidic)3.77ChemAxon
pKa (strongest basic)-4.9ChemAxon
physiological charge-1ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area66.76ChemAxon
rotatable bond count3ChemAxon
refractivity51.5ChemAxon
polarizability19.29ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound445858
PubChem Substance99444238
ChemSpider393368
HETFER
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

2. Endo-1,4-beta-xylanase Z

Kind: protein

Organism: Clostridium thermocellum (strain ATCC 27405 / DSM 1237)

Pharmacological action: unknown

Components

Name UniProt ID Details
Endo-1,4-beta-xylanase Z P10478 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. Est1e

Kind: protein

Organism: Butyrivibrio proteoclasticus

Pharmacological action: unknown

Components

Name UniProt ID Details
Est1e D2YW37 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. O-methyltransferase

Kind: protein

Organism: Synechocystis sp. (strain PCC 6803 / Kazusa)

Pharmacological action: unknown

Components

Name UniProt ID Details
O-methyltransferase Q55813 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

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Drug created on September 15, 2010 15:25 / Updated on September 16, 2013 18:07