General Information of the Compound
| Compound ID |
CP0437650
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| Compound Name |
3-Benzo[1,3]dioxol-5-yl-5-hydroxy-5-(4-methoxy-phenyl)-4-(4-nitro-benzyl)-5H-furan-2-one
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| Structure |
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| Formula |
C25H19NO8
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| Molecular Weight |
461.426
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| Canonical SMILES |
COc1ccc(cc1)C1(O)OC(=O)C(=C1Cc1ccc(cc1)[N+]([O-])=O)c1ccc2OCOc2c1
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| InChI |
InChI=1S/C25H19NO8/c1-31-19-9-5-17(6-10-19)25(28)20(12-15-2-7-18(8-3-15)26(29)30)23(24(27)34-25)16-4-11-21-22(13-16)33-14-32-21/h2-11,13,28H,12,14H2,1H3
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| InChIKey |
IUBQFXBBEJQVMV-UHFFFAOYSA-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: PT01783, Endothelin receptor type B
Protein ID: PT01372, Endothelin-1 receptor