General Information of the Compound
Compound ID
CP0516089
Compound Name
(E)-3-[4-[(Z)-2-(4-hydroxyphenyl)-1-phenylbut-1-enyl]phenyl]prop-2-enoic acid
    Show/Hide
Structure
Formula
C25H22O3
Molecular Weight
370.448
Canonical SMILES
CC\C(=C(/c1ccccc1)c1ccc(\C=C\C(O)=O)cc1)c1ccc(O)cc1
    Show/Hide
InChI
InChI=1S/C25H22O3/c1-2-23(19-13-15-22(26)16-14-19)25(20-6-4-3-5-7-20)21-11-8-18(9-12-21)10-17-24(27)28/h3-17,26H,2H2,1H3,(H,27,28)/b17-10+,25-23-
    Show/Hide
InChIKey
ZOHYRKHVFIHGOF-VZBZSUMNSA-N
Physicochemical Property
logP
5.8591
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
28

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 122178995
ChEMBL ID
CHEMBL3581633
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
CL000083 MCF-7 Homo sapiens (Human)  1
1
EC50 = 113 nM
   TI
   LI
   LO
   TS