General Information of the Compound
Compound ID
CP0061392
Compound Name
naphthalen-1-yl 6-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl]-5-(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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Structure
Formula
C36H28O7S
Molecular Weight
604.68
Canonical SMILES
Oc1ccc(cc1)C1=C(C2OC1CC2S(=O)(=O)Oc1cccc2ccccc12)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
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InChI
InChI=1S/C36H28O7S/c37-27-16-14-25(15-17-27)34-32-21-33(44(40,41)43-31-7-3-5-24-4-1-2-6-30(24)31)36(42-32)35(34)26-12-10-22(11-13-26)8-9-23-18-28(38)20-29(39)19-23/h1-20,32-33,36-39H,21H2/b9-8+
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InChIKey
LIMVHYLYRVXWQG-CMDGGOBGSA-N
Physicochemical Property
logP
6.9863
Rotatable Bonds
7
Heavy Atom Count
44
Polar Areas
113.29
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 145969854
ChEMBL ID
CHEMBL4218543
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 = 49 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 211.52 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 = 222 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 59.71 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 11000 nM
   TI
   LI
   LO
   TS