General Information of the Compound
| Compound ID |
CP0329630
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| Compound Name |
(4-bromophenyl) 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 |
C32H25BrO7S
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| Molecular Weight |
633.516
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| Canonical SMILES |
Oc1ccc(cc1)C1=C(C2OC1CC2S(=O)(=O)Oc1ccc(Br)cc1)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
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| InChI |
InChI=1S/C32H25BrO7S/c33-23-9-13-27(14-10-23)40-41(37,38)29-18-28-30(21-7-11-24(34)12-8-21)31(32(29)39-28)22-5-3-19(4-6-22)1-2-20-15-25(35)17-26(36)16-20/h1-17,28-29,32,34-36H,18H2/b2-1+
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| InChIKey |
YISVSTCDYRYNFE-OWOJBTEDSA-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 = 16900 nM
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