General Information of the Compound
| Compound ID |
CP0228025
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| Compound Name |
(2-methylphenyl) 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 |
C33H28O7S
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| Molecular Weight |
568.647
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| Canonical SMILES |
Cc1ccccc1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
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| InChI |
InChI=1S/C33H28O7S/c1-20-4-2-3-5-28(20)40-41(37,38)30-19-29-31(23-12-14-25(34)15-13-23)32(33(30)39-29)24-10-8-21(9-11-24)6-7-22-16-26(35)18-27(36)17-22/h2-18,29-30,33-36H,19H2,1H3/b7-6+
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| InChIKey |
BQNNXWMZPNQJRO-VOTSOKGWSA-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 = 55800 nM
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