Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07109"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This 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.
Cinnamic Acids
Organic Compounds
Phenylpropanoids and Polyketides
Cinnamic Acids and Derivatives
Cinnamic Acids
Hydroxycinnamic Acids
Coumaric Acids and Derivatives
Methoxyphenols and Derivatives
Phenylpropenes
Anisoles
Styrenes
Alkyl Aryl Ethers
Enones
Polyols
Polyamines
Carboxylic Acids
Enolates
Enols
methoxyphenol
phenylpropene
anisole
phenol ether
styrene
alkyl aryl ether
phenol derivative
benzene
enone
polyol
enol
ether
carboxylic acid
carboxylic acid derivative
polyamine
enolate
logP
1.56
ALOGPS
logS
-2.4
ALOGPS
Water Solubility
8.71e-01 g/l
ALOGPS
logP
1.67
ChemAxon
IUPAC Name
(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
ChemAxon
Traditional IUPAC Name
isoferulic acid
ChemAxon
Molecular Weight
194.184
ChemAxon
Monoisotopic Weight
194.057908808
ChemAxon
SMILES
COC1=C(O)C=C(\C=C\C(O)=O)C=C1
ChemAxon
Molecular Formula
C10H10O4
ChemAxon
InChI
InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
ChemAxon
InChIKey
InChIKey=QURCVMIEKCOAJU-HWKANZROSA-N
ChemAxon
Polar Surface Area (PSA)
66.76
ChemAxon
Refractivity
51.5
ChemAxon
Polarizability
19.36
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.77
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
736186
PubChem Substance
99443580
ChemSpider
643318
PDB
4FE
BE0003784
O-methyltransferase
Synechocystis sp. (strain PCC 6803 / Kazusa)
# 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":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
O-methyltransferase
Involved in O-methyltransferase activity
slr0095
None
5.83
24312.8
Synechocystis sp. (strain PCC 6803 / Kazusa)
GenBank Gene Database
BA000022
GenBank Protein Database
14595182
UniProtKB
Q55813
UniProt Accession
Q55813_SYNY3
>O-methyltransferase
MGKGITGFDPSLYSYLQSISADDSFYLAQLRRETAHLPGAPMQISPEQAQFLGLLISLTG
AKQVLEIGVFRGYSALAMALQLPPDGQIIACDQDPNATAIAKKYWQKAGVAEKISLRLGP
ALATLEQLTQGKPLPEFDLIFIDADKRNYPRYYEIGLNLLRRGGLMVIDNVLWHGKVTEV
DPQEAQTQVLQQFNRDLAQDERVRISVIPLGDGMTLALKK
>558 bp
GTGGGGCGTTTGGATCAAGATAGCGAAGGACTATTGCTGCTCACCAGCAACGGTAAACTT
CAGCATCGTTTGGCCCACCGGGAGTTTGCCCACCAACGTACTTATTTTGCCCAAGTAGAA
GGCTCTCCAACGGACGAAGACCTAGAACCCCTGCGGCGGGGCATAACTTTCGCGGATTAC
CCTACCAGACCGGCGATCGCCAAAATTATCACTGAACCAGATTTTCCCCCCAGAAATCCT
CCCATTCGTTATCGAGCCTCCATTCCCACCAGTTGGTTAAGCATTACCCTAACGGAGGGG
CGCAATCGTCAGGTACGTCGAATGACAGCGGCAGTGGGCTTCCCTACCCTACGATTGGTG
CGGGTGCAAATACAGGTTACTGGTCGCTCTCCCCAACAGGGCAAAGGTAAGTCAGCAGCA
ACTTGGTGCTTAACCCTAGAAGGTTTGAGTCCGGGGCAATGGCGACCCCTGACCCCTTGG
GAAGAAAATTTTTGCCAGCAACTCTTAACGGGAAATCCCAATGGTCCCTGGCAGAAAAAA
TTTGGCGATCGCCGTTGA
PF01596
Methyltransf_3
function
catalytic activity
function
transferase activity
function
transferase activity, transferring one-carbon groups
function
methyltransferase activity
function
O-methyltransferase activity
"
|
| rdfs:label |
"(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object