General Information of the Compound
| Compound ID |
CP0633635
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| Compound Name |
toxiferine
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| Structure |
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| Formula |
C40H46Cl2N4O2
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| Molecular Weight |
685.74
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| Canonical SMILES |
C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
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| InChI |
InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-31-7-3-5-9-33(31)41-22-30-28-20-36-40(14-16-44(36,2)24-26(28)12-18-46)32-8-4-6-10-34(32)42(38(30)40)21-29(37(39)41)27(19-35(39)43)25(23-43)11-17-45;;/h3-12,21-22,27-28,35-38,45-46H,13-20,23-24H2,1-2H3;2*1H/q+2;;/p-2/b25-11-,26-12-,29-21-,30-22-;;/t27-,28-,35-,36-,37-,38-,39+,40?,43?,44?;;/m0../s1
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| InChIKey |
UAMHUVZCGJSLHZ-ICRMOYGQSA-L
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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: PT02227, 5-hydroxytryptamine receptor 3A
Protein ID: PT05068, Glycine receptor subunit alpha-1