General Information of the Compound
| Compound ID |
CP0921956
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| Compound Name |
Sodium salt (Z)-2-benzo[1,3]dioxol-5-yl-4-(4-methoxy-3-methyl-phenyl)-4-oxo-3-(3,4,5-trimethoxy-benzyl)-but-2-enoate
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| Structure |
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| Formula |
C29H27NaO9
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| Molecular Weight |
542.516
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| Canonical SMILES |
COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1C.[Na+]
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| InChI |
InChI=1S/C29H28O9.Na/c1-16-10-19(7-8-21(16)33-2)27(30)20(11-17-12-24(34-3)28(36-5)25(13-17)35-4)26(29(31)32)18-6-9-22-23(14-18)38-15-37-22;/h6-10,12-14H,11,15H2,1-5H3,(H,31,32);/q;+1/p-1/b26-20-;
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| InChIKey |
FETWDLROFBBHPA-QUIVHVOCSA-M
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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