General Information of the Compound
Compound ID
CP0040533
Compound Name
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one (21)
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Synonyms
(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
,3,4-Tetrahydroxychalcone
1-(2,4-Dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)-2-propen-1-one
2',3,4,4'-Tetrahydroxychalcone
2',4',3,4-Tetrahydroxychalcone
3,4,2',4'-Tetrahydroxychalcone
487-52-5
4WVS5M0LGF
Acrylophenone, 2',4'-dihydroxy-3-(3,4-dihy
BUTEIN
CHEBI:3237
CHEMBL128000
Chalcone, 2',3,4,4'-tetrahydroxy- (7CI,8CI)
EINECS 207-659-5
UNII-4WVS5M0LGF
butein
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Structure
Formula
C15H12O5
Molecular Weight
272.256
Canonical SMILES
Oc1ccc(C(=O)\C=C\c2ccc(O)c(O)c2)c(O)c1
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InChI
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+
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InChIKey
AYMYWHCQALZEGT-ORCRQEGFSA-N
CAS
21849-70-7
487-52-5
Physicochemical Property
logP
2.4051
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
97.99
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Complexity
20

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5281222
SID: 12014637
ChEMBL ID
CHEMBL128000
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 4.6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( BUTEIN )
Drug Name BUTEIN
Target(s)
Plasmodium Enoyl-ACP reductase (Malaria fabI)
 Target Info 
Inhibitor
Angiotensin-converting enzyme (ACE)
 Target Info 
Inhibitor