General Information of the Compound
| Compound ID |
CP0262742
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| Compound Name |
(3-methoxyphenyl) 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 |
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| Formula |
C35H32O8S
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| Molecular Weight |
612.7
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| Canonical SMILES |
COc1cccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(\C=C\c3cc(OC)cc(OC)c3)cc2)c1
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| InChI |
InChI=1S/C35H32O8S/c1-39-27-5-4-6-28(19-27)43-44(37,38)32-21-31-33(24-13-15-26(36)16-14-24)34(35(32)42-31)25-11-9-22(10-12-25)7-8-23-17-29(40-2)20-30(18-23)41-3/h4-20,31-32,35-36H,21H2,1-3H3/b8-7+
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| InChIKey |
ZUZIZHOCOWBFKN-BQYQJAHWSA-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: 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 = 77100 nM
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