General Information of the Compound
| Compound ID |
CP0424119
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| Compound Name |
3-[4-Benzo[1,3]dioxol-5-yl-2-hydroxy-2-(4-methoxy-phenyl)-5-oxo-2,5-dihydro-furan-3-ylmethyl]-benzoic acid methyl ester
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| Structure |
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| Formula |
C27H22O8
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| Molecular Weight |
474.465
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| Canonical SMILES |
COC(=O)c1cccc(CC2=C(C(=O)OC2(O)c2ccc(OC)cc2)c2ccc3OCOc3c2)c1
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| InChI |
InChI=1S/C27H22O8/c1-31-20-9-7-19(8-10-20)27(30)21(13-16-4-3-5-18(12-16)25(28)32-2)24(26(29)35-27)17-6-11-22-23(14-17)34-15-33-22/h3-12,14,30H,13,15H2,1-2H3
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| InChIKey |
DUQFPDAAARLRLV-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