General Information of the Compound
| Compound ID |
CP0046306
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| Compound Name |
[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl] 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 |
C32H34N2O9S
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| Molecular Weight |
622.696
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| Canonical SMILES |
ONC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(=C3c2ccc(O)cc2)c2ccc(O)cc2)cc1
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| InChI |
InChI=1S/C32H34N2O9S/c35-23-13-7-20(8-14-23)30-26-19-27(32(42-26)31(30)21-9-15-24(36)16-10-21)44(40,41)43-25-17-11-22(12-18-25)33-28(37)5-3-1-2-4-6-29(38)34-39/h7-18,26-27,32,35-36,39H,1-6,19H2,(H,33,37)(H,34,38)
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| InChIKey |
VYEUJBMCAYATKP-UHFFFAOYSA-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 = 55200 nM
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