General Information of the Compound
Compound ID
CP0522967
Compound Name
4-[1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenol
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Synonyms
4-[1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenol
BDBM50121321
CHEMBL357824
SCHEMBL19158863
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Structure
Formula
C23H22O2
Molecular Weight
330.427
Canonical SMILES
CCCC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1ccccc1
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InChI
InChI=1S/C23H22O2/c1-2-6-22(17-7-4-3-5-8-17)23(18-9-13-20(24)14-10-18)19-11-15-21(25)16-12-19/h3-5,7-16,24-25H,2,6H2,1H3
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InChIKey
UTLLHWVRVATSPI-UHFFFAOYSA-N
Physicochemical Property
logP
5.857
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
40.46
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
25

"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: 11782482
SID: 16892787
ChEMBL ID
CHEMBL357824
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000644 MCF-7-2a Homo sapiens (Human)  1
1
IC50 = 50 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 4-[1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenol )
Drug Name 4-[1-(4-hydroxyphenyl)-2-phenylpent-1-enyl]phenol
Target(s)
Estrogen receptor (ESR)
Inhibitor