General Information of the Compound
| Compound ID |
CP0077201
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| Compound Name |
phenyl (1R,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
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| Structure |
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| Formula |
C24H20O6S
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| Molecular Weight |
436.485
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| Canonical SMILES |
Oc1ccc(cc1)C1=C([C@H]2O[C@H]1C[C@@H]2S(=O)(=O)Oc1ccccc1)c1ccc(O)cc1
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| InChI |
InChI=1S/C24H20O6S/c25-17-10-6-15(7-11-17)22-20-14-21(31(27,28)30-19-4-2-1-3-5-19)24(29-20)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20-,21-,24-/m0/s1
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| InChIKey |
KRJVPVGVFUQQGQ-HFMPRLQTSA-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 = 25400 nM
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