Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02384"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(E)-2-Fluoro-P-Hydroxycinnamate"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C4 carbon atom of the benzene ring.
Coumaric Acids
Organic Compounds
Phenylpropanoids and Polyketides
Cinnamic Acids and Derivatives
Hydroxycinnamic Acids and Derivatives
Hydroxycinnamic Acids
Cinnamic Acids
Phenylpropenes
Phenols and Derivatives
Enones
Polyamines
Enols
Carboxylic Acid Salts
Enolates
Organofluorides
phenylpropene
phenol derivative
benzene
enone
polyamine
enol
carboxylic acid salt
enolate
carboxylic acid derivative
organohalogen
organofluoride
logP
2.18
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
8.58e-01 g/l
ALOGPS
logP
1.76
ChemAxon
IUPAC Name
(2Z)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate
ChemAxon
Traditional IUPAC Name
(2Z)-2-fluoro-3-(4-hydroxyphenyl)prop-2-enoate
ChemAxon
Molecular Weight
181.1405
ChemAxon
Monoisotopic Weight
181.030097263
ChemAxon
SMILES
OC1=CC=C(\C=C(/F)C([O-])=O)C=C1
ChemAxon
Molecular Formula
C9H6FO3
ChemAxon
InChI
InChI=1S/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/p-1/b8-5-
ChemAxon
InChIKey
InChIKey=SBIZDOWXYPNTOJ-YVMONPNESA-M
ChemAxon
Polar Surface Area (PSA)
60.36
ChemAxon
Refractivity
56.08
ChemAxon
Polarizability
16.06
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
2.97
ChemAxon
pKa (strongest basic)
-6
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
6169321
PubChem Substance
46505236
ChemSpider
3821509
PDB
FHC
BE0001631
Tautomerase PptA
Escherichia coli (strain K12)
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# 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":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Tautomerase PptA
Signal transduction mechanisms
pptA
None
4.66
8673.0
Escherichia coli (strain K12)
GenBank Gene Database
X60998
GenBank Protein Database
4377521
UniProtKB
P31992
UniProt Accession
PPTA_ECOLI
EC 5.3.2.-
>Probable tautomerase ydcE
MPHIDIKCFPRELDEQQKAALAADITDVIIRHLNSKDSSISIALQQIQPESWQAIWDAEI
APQMEALIKKPGYSMNA
>234 bp
ATGCCGCACATCGACATTAAATGTTTTCCGCGTGAACTGGACGAACAACAAAAAGCAGCA
CTTGCTGCAGATATTACCGACGTTATTATTCGTCATCTGAACAGTAAAGACAGTTCGATA
AGCATTGCTCTACAGCAGATTCAACCAGAATCTTGGCAAGCTATCTGGGATGCCGAAATC
GCGCCCCAAATGGAGGCTTTGATAAAGAAACCTGGTTATAGCATGAATGCTTAA
PF01361
Tautomerase
function
catalytic activity
function
isomerase activity
process
physiological process
process
metabolism
process
cellular metabolism
process
aromatic compound metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object