General Information of the Compound
| Compound ID |
CP0449904
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| Compound Name |
2-[4-Benzo[1,3]dioxol-5-yl-2-(4-methoxy-phenyl)-5-oxo-3-(3,4,5-trimethoxy-benzyl)-2,5-dihydro-furan-2-yloxycarbonylamino]-3-methyl-butyric acid ethyl ester
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| Structure |
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| Formula |
C36H39NO12
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| Molecular Weight |
677.703
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| Canonical SMILES |
CCOC(=O)C(NC(=O)OC1(OC(=O)C(=C1Cc1cc(OC)c(OC)c(OC)c1)c1ccc2OCOc2c1)c1ccc(OC)cc1)C(C)C
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| InChI |
InChI=1S/C36H39NO12/c1-8-45-34(39)31(20(2)3)37-35(40)49-36(23-10-12-24(41-4)13-11-23)25(15-21-16-28(42-5)32(44-7)29(17-21)43-6)30(33(38)48-36)22-9-14-26-27(18-22)47-19-46-26/h9-14,16-18,20,31H,8,15,19H2,1-7H3,(H,37,40)
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| InChIKey |
YJIVLRXOOMLMDC-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