General Information of the Compound
| Compound ID |
CP0266859
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4-bromophenyl) 6-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C34H29BrO7S
|
||||||||||||||||||
| Molecular Weight |
661.57
|
||||||||||||||||||
| Canonical SMILES |
COc1cc(OC)cc(\C=C\c2ccc(cc2)C2=C(C3CC(C2O3)S(=O)(=O)Oc2ccc(Br)cc2)c2ccc(O)cc2)c1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C34H29BrO7S/c1-39-28-17-22(18-29(19-28)40-2)4-3-21-5-7-24(8-6-21)33-32(23-9-13-26(36)14-10-23)30-20-31(34(33)41-30)43(37,38)42-27-15-11-25(35)12-16-27/h3-19,30-31,34,36H,20H2,1-2H3/b4-3+
Show/Hide
|
||||||||||||||||||
| InChIKey |
JEGRIHNFSNPSSR-ONEGZZNKSA-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: PT00886, Estrogen receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|