General Information of the Compound
| Compound ID |
CP0228150
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| Compound Name |
(4-hydroxyphenyl) 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 |
C32H26O8S
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| Molecular Weight |
570.619
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| Canonical SMILES |
Oc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(\C=C\c3cc(O)cc(O)c3)cc2)cc1
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| InChI |
InChI=1S/C32H26O8S/c33-23-9-7-21(8-10-23)30-28-18-29(41(37,38)40-27-13-11-24(34)12-14-27)32(39-28)31(30)22-5-3-19(4-6-22)1-2-20-15-25(35)17-26(36)16-20/h1-17,28-29,32-36H,18H2/b2-1+
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| InChIKey |
BRZMYRDZXHAHDZ-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 = 14100 nM
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