General Information of the Compound
| Compound ID |
CP0193114
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| Compound Name |
8-[4-[3-(4-hydroxyphenyl)-6-(2-methoxyphenoxy)sulfonyl-7-oxabicyclo[2.2.1]hept-2-en-2-yl]anilino]-8-oxooctanoic acid
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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 |
COc1ccccc1OS(=O)(=O)C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(NC(=O)CCCCCCC(O)=O)cc1
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| InChI |
InChI=1S/C33H35NO9S/c1-41-25-8-6-7-9-26(25)43-44(39,40)28-20-27-31(21-14-18-24(35)19-15-21)32(33(28)42-27)22-12-16-23(17-13-22)34-29(36)10-4-2-3-5-11-30(37)38/h6-9,12-19,27-28,33,35H,2-5,10-11,20H2,1H3,(H,34,36)(H,37,38)
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| InChIKey |
RAAODQPWDYDUST-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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TI
LI
LO
TS
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| CL000119 | DU145 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 100000 nM
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TI
LI
LO
TS
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