General Information of the Compound
| Compound ID |
CP0275001
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| Compound Name |
3-(3-Benzylsulfanylmethyl-4-hydroxy-5-methoxy-phenyl)-2-(3,4-dihydroxy-benzoyl)-acrylonitrile
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| Structure |
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| Formula |
C25H21NO5S
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| Molecular Weight |
447.512
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| Canonical SMILES |
COc1cc(\C=C(/C#N)C(=O)c2ccc(O)c(O)c2)cc(CSCc2ccccc2)c1O
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| InChI |
InChI=1S/C25H21NO5S/c1-31-23-11-17(9-19(13-26)24(29)18-7-8-21(27)22(28)12-18)10-20(25(23)30)15-32-14-16-5-3-2-4-6-16/h2-12,27-28,30H,14-15H2,1H3/b19-9+
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| InChIKey |
SMPHSAOFBCCNMS-DJKKODMXSA-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