Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01704"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"2,4-Dihydroxy-Trans Cinnamic Acid"
|
| owl:sameAs | |
| ns1:description |
"
614-86-8
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
Phenylpropenes
Styrenes
Resorcinols
Enones
Polyols
Polyamines
Enols
Enolates
Carboxylic Acids
phenylpropene
styrene
resorcinol
phenol derivative
benzene
enone
polyol
polyamine
enolate
enol
carboxylic acid
carboxylic acid derivative
logP
1.49
ALOGPS
logS
-2
ALOGPS
Water Solubility
1.59e+00 g/l
ALOGPS
logP
1.53
ChemAxon
IUPAC Name
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
ChemAxon
Traditional IUPAC Name
(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid
ChemAxon
Molecular Weight
180.1574
ChemAxon
Monoisotopic Weight
180.042258744
ChemAxon
SMILES
OC(=O)\C=C\C1=C(O)C=C(O)C=C1
ChemAxon
Molecular Formula
C9H8O4
ChemAxon
InChI
InChI=1S/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
ChemAxon
InChIKey
InChIKey=HGEFWFBFQKWVMY-DUXPYHPUSA-N
ChemAxon
Polar Surface Area (PSA)
77.76
ChemAxon
Refractivity
47.02
ChemAxon
Polarizability
17.11
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.64
ChemAxon
pKa (strongest basic)
-5.6
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
446611
PubChem Substance
46504653
ChemSpider
393925
PDB
SN1
BE0003531
Chymotrypsinogen B
Human
# 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
Chymotrypsinogen B
Preferential cleavage:Tyr-|-Xaa, Trp-|-Xaa, Phe-|-Xaa, Leu-|-Xaa
CTRB1
16q23-q24.1
Secreted, extracellular space
None
7.17
27870.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:2521
GenAtlas
CTRB1
GeneCards
CTRB1
GenBank Gene Database
BC005385
UniProtKB
P17538
UniProt Accession
CTRB1_HUMAN
Contains: RecName: Chymotrypsin B chain A
Contains: RecName: Chymotrypsin B chain B
Contains: RecName: Chymotrypsin B chain C
>Chymotrypsinogen B
MAFLWLLSCWALLGTTFGCGVPAIHPVLSGLSRIVNGEDAVPGSWPWQVSLQDKTGFHFC
GGSLISEDWVVTAAHCGVRTSDVVVAGEFDQGSDEENIQVLKIAKVFKNPKFSILTVNND
ITLLKLATPARFSQTVSAVCLPSADDDFPAGTLCATTGWGKTKYNANKTPDKLQQAALPL
LSNAECKKSWGRRITDVMICAGASGVSSCMGDSGGPLVCQKDGAWTLVGIVSWGSDTCST
SSPGVYARVTKLIPWVQKILAAN
PF00089
Trypsin
function
hydrolase activity
function
peptidase activity
function
endopeptidase activity
function
serine-type endopeptidase activity
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
protein metabolism
process
cellular protein metabolism
process
proteolysis
process
physiological process
"
|
| 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