General Information of the Compound
| Compound ID |
CP0056229
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
8-[3-[[5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]sulfonyloxy]anilino]-8-oxooctanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H33NO9S
|
||||||||||||||||||
| Molecular Weight |
607.681
|
||||||||||||||||||
| Canonical SMILES |
OC(=O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H33NO9S/c34-23-14-10-20(11-15-23)30-26-19-27(32(41-26)31(30)21-12-16-24(35)17-13-21)43(39,40)42-25-7-5-6-22(18-25)33-28(36)8-3-1-2-4-9-29(37)38/h5-7,10-18,26-27,32,34-35H,1-4,8-9,19H2,(H,33,36)(H,37,38)
Show/Hide
|
||||||||||||||||||
| InChIKey |
MTQYUUNWBJBAPY-UHFFFAOYSA-N
|
||||||||||||||||||
| Physicochemical Property |
"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 | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
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: PT00889, Estrogen receptor beta
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000057 | Vero | Chlorocebus sabaeus (Green monkey) | 1 |
| 1 |
IC50 > 100000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|
| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
|
TI
LI
LO
TS
|
|