General Information of the Compound
Compound ID
CP0077197
Compound Name
phenyl 6-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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Structure
Formula
C34H30O7S
Molecular Weight
582.674
Canonical SMILES
COc1cc(OC)cc(\C=C\c2ccc(cc2)C2=C(C3CC(C2O3)S(=O)(=O)Oc2ccccc2)c2ccc(O)cc2)c1
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InChI
InChI=1S/C34H30O7S/c1-38-28-18-23(19-29(20-28)39-2)9-8-22-10-12-25(13-11-22)33-32(24-14-16-26(35)17-15-24)30-21-31(34(33)40-30)42(36,37)41-27-6-4-3-5-7-27/h3-20,30-31,34-35H,21H2,1-2H3/b9-8+
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InChIKey
MFOSMBGGXTXAAV-CMDGGOBGSA-N
Physicochemical Property
logP
6.4391
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
91.29
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
42

"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: 145972963
ChEMBL ID
CHEMBL4214230
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-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 5760 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki > 10000 nM