General Information of the Compound
| Compound ID |
CP0916154
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| Compound Name |
Sodium salt (Z)-2-benzo[1,3]dioxol-5-yl-4-(4-methoxy-phenyl)-4-oxo-3-(2,3,4-trimethoxy-benzyl)-but-2-enoate
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| Structure |
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| Formula |
C28H25NaO9
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| Molecular Weight |
528.489
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| Canonical SMILES |
COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
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| InChI |
InChI=1S/C28H26O9.Na/c1-32-19-9-5-16(6-10-19)25(29)20(13-18-8-12-22(33-2)27(35-4)26(18)34-3)24(28(30)31)17-7-11-21-23(14-17)37-15-36-21;/h5-12,14H,13,15H2,1-4H3,(H,30,31);/q;+1/p-1/b24-20-;
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| InChIKey |
MBMKXSULFVLRQS-RKEQJQHUSA-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