General Information of the Compound
Compound ID
CP0117744
Compound Name
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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Structure
Formula
C32H26O8S
Molecular Weight
570.619
Canonical SMILES
Oc1ccc(cc1)C1=C(C2OC1CC2S(=O)(=O)Oc1ccc(\C=C\c2cc(O)cc(O)c2)cc1)c1ccc(O)cc1
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InChI
InChI=1S/C32H26O8S/c33-23-9-5-21(6-10-23)30-28-18-29(32(39-28)31(30)22-7-11-24(34)12-8-22)41(37,38)40-27-13-3-19(4-14-27)1-2-20-15-25(35)17-26(36)16-20/h1-17,28-29,32-36H,18H2/b2-1+
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InChIKey
RHNPKEKHLZQMJA-OWOJBTEDSA-N
Physicochemical Property
logP
5.5387
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
133.52
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
8
Complexity
41

"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: 145966389
ChEMBL ID
CHEMBL4210525
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
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 19 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 88.13 nM
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 194 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 314.5 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 10500 nM
   TI
   LI
   LO
   TS