Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07500"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one"
|
| drugbank:description |
"
experimental
This compound belongs to the chalcones and dihydrochalcones. These are organic compounds containing 1,3-Diphenylpropenone (benzylideneacetophenone), ArCH=CH(=O)Ar,or its derivatives formed by substitution.
Chalcones and Dihydrochalcones
Organic Compounds
Phenylpropanoids and Polyketides
Flavonoids
Chalcones and Dihydrochalcones
Hydroxycinnamic Acids and Derivatives
Methoxyphenols and Derivatives
Acetophenones
Styrenes
Benzoyl Derivatives
Anisoles
Alkyl Aryl Ethers
Enones
Acryloyl Compounds
Polyols
Enolates
Polyamines
Enols
cinnamic acid or derivative
hydroxycinnamic acid or derivative
methoxyphenol
acetophenone
anisole
styrene
phenol ether
benzoyl
phenol derivative
alkyl aryl ether
benzene
acryloyl-group
enone
polyol
ketone
ether
enol
polyamine
enolate
carbonyl group
logP
4.49
ALOGPS
logS
-5
ALOGPS
Water Solubility
3.22e-03 g/l
ALOGPS
logP
5.5
ChemAxon
IUPAC Name
(2E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-en-1-yl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
ChemAxon
Traditional IUPAC Name
bavachalcone
ChemAxon
Molecular Weight
338.397
ChemAxon
Monoisotopic Weight
338.151809192
ChemAxon
SMILES
COC1=CC(O)=C(C=C1CC=C(C)C)C(=O)\C=C\C1=CC=C(O)C=C1
ChemAxon
Molecular Formula
C21H22O4
ChemAxon
InChI
InChI=1S/C21H22O4/c1-14(2)4-8-16-12-18(20(24)13-21(16)25-3)19(23)11-7-15-5-9-17(22)10-6-15/h4-7,9-13,22,24H,8H2,1-3H3/b11-7+
ChemAxon
InChIKey
InChIKey=ZUGCRBMNFSAUOC-YRNVUSSQSA-N
ChemAxon
Polar Surface Area (PSA)
66.76
ChemAxon
Refractivity
101.54
ChemAxon
Polarizability
37.37
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
8.03
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5321765
PubChem Substance
99443971
ChemSpider
4479431
PDB
BVL
BE0003768
Group IIE secretory phospholipase A2
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
Group IIE secretory phospholipase A2
Involved in calcium ion binding
PA2 catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids
PLA2G2E
1p36.13
Secreted
None
8.28
15988.5
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:13414
GeneCards
PLA2G2E
GenBank Gene Database
AF189279
GenBank Protein Database
7108923
UniProtKB
Q9NZK7
UniProt Accession
PA2GE_HUMAN
GIIE sPLA2
Phosphatidylcholine 2-acylhydrolase GIIE
sPLA(2)-IIE
>Group IIE secretory phospholipase A2
MKSPHVLVFLCLLVALVTGNLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDW
CCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNL
GTYNRKYAHYPNKLCTGPTPPC
PF00068
Phospholip_A2_1
function
lipase activity
function
catalytic activity
function
phospholipase activity
function
phospholipase A2 activity
function
hydrolase activity
function
ion binding
function
cation binding
function
calcium ion binding
function
hydrolase activity, acting on ester bonds
function
binding
function
carboxylic ester hydrolase activity
process
physiological process
process
metabolism
process
lipid catabolism
process
primary metabolism
process
lipid metabolism
"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object