General Information of the Compound
| Compound ID |
CP0376791
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| Compound Name |
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]adamantane-2-carboxamide
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| Structure |
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| Formula |
C30H38N2O4
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| Molecular Weight |
490.644
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)C1C2CC3CC(C2)CC1C3
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| InChI |
InChI=1S/C30H38N2O4/c1-2-8-32-9-7-29-25-18-3-4-22(33)26(25)36-27(29)21(5-6-30(29,35)23(32)15-18)31-28(34)24-19-11-16-10-17(13-19)14-20(24)12-16/h2-4,16-17,19-21,23-24,27,33,35H,1,5-15H2,(H,31,34)/t16?,17?,19?,20?,21-,23-,24?,27+,29+,30-/m1/s1
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| InChIKey |
LYUKLDQOCSAAMK-OIABEBCFSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor