General Information of the Compound
| Compound ID |
CP0708265
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| Compound Name |
Methyl 8-(4-(5,6-Bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl-sulfonyloxy)phenylamino)-8-oxooctanoate
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| Structure |
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| Formula |
C33H35NO9S
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| Molecular Weight |
621.708
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| Canonical SMILES |
COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
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| InChI |
InChI=1S/C33H35NO9S/c1-41-30(38)7-5-3-2-4-6-29(37)34-23-12-18-26(19-13-23)43-44(39,40)28-20-27-31(21-8-14-24(35)15-9-21)32(33(28)42-27)22-10-16-25(36)17-11-22/h8-19,27-28,33,35-36H,2-7,20H2,1H3,(H,34,37)
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| InChIKey |
JUOYMLJPOYQJRY-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: PT00886, Estrogen receptor
Protein ID: PT00889, Estrogen receptor beta
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000057 | Vero | Chlorocebus sabaeus (Green monkey) | 1 |
| 1 |
IC50 > 100000 nM
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| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 20400 nM
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