General Information of the Compound
| Compound ID |
CP0406973
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| Compound Name |
tert-butyl (4R,4aS,7R,7aR,12bS)-7-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-hydroxy-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
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| Structure |
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| Formula |
C30H36N2O7
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| Molecular Weight |
536.625
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)C(=O)OC(C)(C)C
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| InChI |
InChI=1S/C30H36N2O7/c1-28(2,3)39-27(34)32-14-13-29-24-19-7-8-21(36-5)25(24)38-26(29)20(10-12-30(29,35)22(32)16-19)31(4)23(33)9-6-18-11-15-37-17-18/h6-9,11,15,17,20,22,26,35H,10,12-14,16H2,1-5H3/b9-6+/t20-,22-,26+,29+,30-/m1/s1
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| InChIKey |
JAZZMBNYLJZYMJ-UUVMSNNQSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT02001, Orexin/Hypocretin receptor type 1