General Information of the Compound
| Compound ID |
CP0061392
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| 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 |
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| Formula |
C36H28O7S
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| Molecular Weight |
604.68
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| 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
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| 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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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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 = 11000 nM
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