General Information of the Compound
Compound ID
CP0064545
Compound Name
(1E,4E)-1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-3-one
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Synonyms
(1E,4E)-1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one
1,5-BIS(4-HYDROXYPHENYL)-1,4-PENTADIEN-3-ONE
1,5-Bis(4-hydroxyphenyl)penta-1,4-dien-3-one
1,5-Bis-(4-hydroxy-phenyl)-penta-1,4-dien-3-one
1,5-Bis-(4-hydroxyphenyl)-1,4-pentadien-3-one
1,5-Di(p-hydroxyphenyl)-1,4-pentadien-3-one
1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one
3654-49-7
4,4'-Dihydroxydistyrylketon
654B497
A823289
AC-16155
AC1O5NFJ
AKOS015962226
BDBM50067044
Bis-1,5-(4-Hydroxyphenyl)-1,4-Pentadien-3-one
C-35230
CC-03405
CD-1056
CHEMBL129134
EINECS 222-896-4
M064
W-106603
ZINC6092599
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Structure
Formula
C17H14O3
Molecular Weight
266.296
Canonical SMILES
Oc1ccc(\C=C\C(=O)\C=C\c2ccc(O)cc2)cc1
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InChI
InChI=1S/C17H14O3/c18-15-7-1-13(2-8-15)5-11-17(20)12-6-14-3-9-16(19)10-4-14/h1-12,18-19H/b11-5+,12-6+
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InChIKey
FTEGUKWEUQPKIS-YDWXAUTNSA-N
CAS
3654-49-7
Physicochemical Property
logP
3.3935
Rotatable Bonds
4
Heavy Atom Count
20
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
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: 6437306
SID: 15491022
ChEMBL ID
CHEMBL129134
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000153 CHOP
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 832 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT01039, Tissue factor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 2.58 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one )
Drug Name 1,5-bis(4-hydroxyphenyl)penta-1,4-dien-3-one
Target(s)
Debrisoquine 4-hydroxylase (CYP2D6)
 Target Info 
Inhibitor