General Information of the Compound
| Compound ID |
CP0115322
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| Compound Name |
(1E,6E)-1,7-bis(3-fluoro-4-hydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
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| Structure |
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| Formula |
C21H18F2O6
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| Molecular Weight |
404.365
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| Canonical SMILES |
COc1cc(\C=C\C(=O)CC(=O)\C=C\c2cc(F)c(O)c(OC)c2)cc(F)c1O
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| InChI |
InChI=1S/C21H18F2O6/c1-28-18-9-12(7-16(22)20(18)26)3-5-14(24)11-15(25)6-4-13-8-17(23)21(27)19(10-13)29-2/h3-10,26-27H,11H2,1-2H3/b5-3+,6-4+
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| InChIKey |
WYTDPUYUSRWWCD-GGWOSOGESA-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: PT04367, Nuclear factor erythroid 2-related factor 2
Protein ID: PT02025, Prostaglandin E synthase
Protein ID: PT01503, Signal transducer and activator of transcription 3
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000752 | PBMC iPSC #1 | Homo sapiens (Human) | 1 |
| 1 |
IC50 > 50000 nM
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TI
LI
LO
TS
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