General Information of the Compound
| Compound ID |
CP0237329
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| Compound Name |
(3aS,6R,6aS,9aR,9bR)-1-(cyclohexylmethyl)-6-[(4-methoxyphenyl)methyl]-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
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| Structure |
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| Formula |
C27H39NO2
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| Molecular Weight |
409.614
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| Canonical SMILES |
COc1ccc(C[C@@H]2[C@H]3CCC[C@@H]4[C@@H]3[C@@H](CCN4CC3CCCCC3)CC2=O)cc1
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| InChI |
InChI=1S/C27H39NO2/c1-30-22-12-10-19(11-13-22)16-24-23-8-5-9-25-27(23)21(17-26(24)29)14-15-28(25)18-20-6-3-2-4-7-20/h10-13,20-21,23-25,27H,2-9,14-18H2,1H3/t21-,23+,24+,25+,27+/m0/s1
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| InChIKey |
LEDLUXYLXJQMCA-ZOXYYQABSA-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