General Information of the Compound
| Compound ID |
CP0494533
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| Compound Name |
(3S,6R,11aS)-3-[(2,5-dimethoxyphenyl)methyl]-7,10-dimethoxy-6-[(E)-2-phenylethenyl]-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
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| Structure |
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| Formula |
C31H32N2O6
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| Molecular Weight |
528.605
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| Canonical SMILES |
COc1ccc(OC)c(C[C@@H]2NC(=O)[C@@H]3Cc4c(OC)ccc(OC)c4[C@@H](\C=C\c4ccccc4)N3C2=O)c1
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| InChI |
InChI=1S/C31H32N2O6/c1-36-21-11-13-26(37-2)20(16-21)17-23-31(35)33-24(12-10-19-8-6-5-7-9-19)29-22(18-25(33)30(34)32-23)27(38-3)14-15-28(29)39-4/h5-16,23-25H,17-18H2,1-4H3,(H,32,34)/b12-10+/t23-,24+,25-/m0/s1
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| InChIKey |
JNCCGBSRXJQRIM-XYHFBQCISA-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