General Information of the Compound
| Compound ID |
CP0122977
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| Compound Name |
21-nitro-7alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydrothebaine
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| Structure |
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| Formula |
C27H28N2O5
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| Molecular Weight |
460.53
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| Canonical SMILES |
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]1(OC)C=C[C@@]35C[C@@H]1c1cccc(c1)[N+]([O-])=O
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| InChI |
InChI=1S/C27H28N2O5/c1-28-12-11-26-22-17-7-8-20(32-2)23(22)34-24(26)27(33-3)10-9-25(26,21(28)14-17)15-19(27)16-5-4-6-18(13-16)29(30)31/h4-10,13,19,21,24H,11-12,14-15H2,1-3H3/t19-,21-,24-,25-,26+,27+/m1/s1
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| InChIKey |
QKKWFNMREKYPDW-FGYBOQAASA-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: PT01526, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor