General Information of the Compound
| Compound ID |
CP0846693
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| Compound Name |
3-Benzo[1,3]dioxol-5-yl-4-benzyl-5-hydroxy-5-(4-methoxy-phenyl)-5H-furan-2-one
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| Structure |
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| Formula |
C25H19NaO6
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| Molecular Weight |
438.411
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| Canonical SMILES |
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
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| InChI |
InChI=1S/C25H20O6.Na/c1-29-19-10-7-17(8-11-19)24(26)20(13-16-5-3-2-4-6-16)23(25(27)28)18-9-12-21-22(14-18)31-15-30-21;/h2-12,14H,13,15H2,1H3,(H,27,28);/q;+1/p-1/b23-20-;
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| InChIKey |
LKIHSHORFRAFNJ-QTXBERLJSA-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
Protein ID: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor