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targets (3)
for drugs
Identification
Name 3,4-Dihydroxycinnamic Acid
Accession Number DB01880 (EXPT01188)
Type small molecule
Groups experimental
Description Not Available
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms Not Available
Salts Not Available
Brand names Not Available
Brand mixtures Not Available
Categories
  • Antioxidants
CAS number 331-39-5
Weight Average: 180.1574
Monoisotopic: 180.042258744
Chemical Formula C9H8O4
InChI Key InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
Plain Text
IUPAC Name
(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILES
OC(=O)\C=C\C1=CC(O)=C(O)C=C1
Plain Text
Mass Spec Not Available
Taxonomy
Kingdom Not Available
Classes Not Available
Substructures Not Available
Pharmacology
Indication Not Available
Pharmacodynamics Not Available
Mechanism of action Not Available
Absorption Not Available
Volume of distribution Not Available
Protein binding Not Available
Metabolism Not Available
Route of elimination Not Available
Half life Not Available
Clearance Not Available
Toxicity Not Available
Affected organisms Not Available
Pathways Not Available
Pharmacoeconomics
Manufacturers Not Available
Packagers Not Available
Dosage forms Not Available
Prices Not Available
Patents Not Available
Properties
State solid
Experimental Properties
Property Value Source
melting point 225 dec °C PhysProp
logP 1.15 SANGSTER (1993)
pKa 4.62 (at 25 °C) SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
Property Value Source
water solubility 1.61e+00 g/l ALOGPS
logP 1.67 ALOGPS
logP 1.53 ChemAxon
logS -2 ALOGPS
pKa (strongest acidic) 3.64 ChemAxon
pKa (strongest basic) -6.3 ChemAxon
physiological charge -1 ChemAxon
hydrogen acceptor count 4 ChemAxon
hydrogen donor count 3 ChemAxon
polar surface area 77.76 ChemAxon
rotatable bond count 2 ChemAxon
refractivity 47.02 ChemAxon
polarizability 17.34 ChemAxon
References
Synthesis Reference Not Available
General Reference Not Available
External Links
Resource Link
KEGG Compound C01481 Link_out
PubChem Compound 689043 Link_out
PubChem Substance 46504491 Link_out
ChemSpider 600426 Link_out
ChEBI 17395 Link_out
ChEMBL 17395 Link_out
Therapeutic Targets Database DNC000378 Link_out
HET DHC Link_out
ATC Codes Not Available
AHFS Codes Not Available
PDB Entries
FDA label Not Available
MSDS Not Available
Interactions
Drug Interactions Not Available
Food Interactions Not Available
Targets

1. Photoactive yellow protein

Pharmacological action: unknown

Photoactive blue-light protein. Probably functions as a photoreceptor for a negative phototaxis response

Organism class: bacterial
UniProt ID: P16113 Link_out
Gene: pyp
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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. Histidine ammonia-lyase

Pharmacological action: unknown
Organism class: bacterial
UniProt ID: Q3IWB0 Link_out
Gene: hutH Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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. Macrophage migration inhibitory factor

Pharmacological action: unknown

The expression of MIF at sites of inflammation suggest a role for the mediator in regulating the function of macrophage in host defense. Also acts as a phenylpyruvate tautomerase

Organism class: human
UniProt ID: P14174 Link_out
Gene: MIF Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
SNPs: SNPJam Report Link_out

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 February 08, 2013 16:20