General Information of the Compound
| Compound ID |
CP0197311
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| Compound Name |
(3aS,6R,6aS,9aR,9bR)-6-ethyl-1-(thiophen-2-ylmethyl)-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 |
C19H27NOS
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| Molecular Weight |
317.498
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| Canonical SMILES |
CC[C@@H]1[C@H]2CCC[C@@H]3[C@@H]2[C@@H](CCN3Cc2cccs2)CC1=O
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| InChI |
InChI=1S/C19H27NOS/c1-2-15-16-6-3-7-17-19(16)13(11-18(15)21)8-9-20(17)12-14-5-4-10-22-14/h4-5,10,13,15-17,19H,2-3,6-9,11-12H2,1H3/t13-,15+,16+,17+,19+/m0/s1
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| InChIKey |
RMQKLKPXUKZSOK-BKXFODETSA-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