General Information of the Compound
| Compound ID |
CP0496488
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| Compound Name |
1-Benzo[1,3]dioxol-5-ylmethyl-3-(3,4-dimethoxy-phenyl)-5,6-dimethoxy-1H-indole-2-carboxylic acid
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| Structure |
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| Formula |
C27H25NO8
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| Molecular Weight |
491.496
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| Canonical SMILES |
COc1ccc(cc1OC)-c1c(C(O)=O)n(Cc2ccc3OCOc3c2)c2cc(OC)c(OC)cc12
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| InChI |
InChI=1S/C27H25NO8/c1-31-19-8-6-16(10-21(19)32-2)25-17-11-22(33-3)23(34-4)12-18(17)28(26(25)27(29)30)13-15-5-7-20-24(9-15)36-14-35-20/h5-12H,13-14H2,1-4H3,(H,29,30)
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| InChIKey |
OVPKPOGJHFVIFR-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