Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03285"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| 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
Acetophenones
Styrenes
Resorcinols
Benzoyl Derivatives
Acryloyl Compounds
Enones
Enols
Polyamines
Enolates
cinnamic acid or derivative
hydroxycinnamic acid or derivative
acetophenone
styrene
resorcinol
benzoyl
phenol derivative
benzene
acryloyl-group
enone
ketone
enolate
polyamine
enol
carbonyl group
logP
3.04
ALOGPS
logS
-3.7
ALOGPS
Water Solubility
5.51e-02 g/l
ALOGPS
logP
3.63
ChemAxon
IUPAC Name
(2E)-1-(2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
ChemAxon
Traditional IUPAC Name
isoliquiritigenin
ChemAxon
Molecular Weight
256.2534
ChemAxon
Monoisotopic Weight
256.073558872
ChemAxon
SMILES
OC1=CC=C(\C=C\C(=O)C2=CC=C(O)C=C2O)C=C1
ChemAxon
Molecular Formula
C15H12O4
ChemAxon
InChI
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
ChemAxon
InChIKey
InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N
ChemAxon
Polar Surface Area (PSA)
77.76
ChemAxon
Refractivity
72.82
ChemAxon
Polarizability
26.66
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
7.75
ChemAxon
pKa (strongest basic)
-5.9
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
638278
PubChem Substance
46506198
PDB
HCC
"
|
| rdfs:label |
"2',4,4'-Trihydroxychalcone"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object