General Information of the Compound
| Compound ID |
CP0121039
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2-chlorophenyl) 6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C32H25ClO7S
|
||||||||||||||||||
| Molecular Weight |
589.065
|
||||||||||||||||||
| Canonical SMILES |
Oc1ccc(cc1)C1=C(C2OC1CC2S(=O)(=O)Oc1ccccc1Cl)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C32H25ClO7S/c33-26-3-1-2-4-27(26)40-41(37,38)29-18-28-30(21-11-13-23(34)14-12-21)31(32(29)39-28)22-9-7-19(8-10-22)5-6-20-15-24(35)17-25(36)16-20/h1-17,28-29,32,34-36H,18H2/b6-5+
Show/Hide
|
||||||||||||||||||
| InChIKey |
CQDCBCLWITTXGG-AATRIKPKSA-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
Protein ID: PT00889, Estrogen receptor beta
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000083 | MCF-7 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 40400 nM
|
TI
LI
LO
TS
|
|
|---|---|---|---|