General Information of the Compound
| Compound ID |
CP0240498
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| Compound Name |
(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-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 |
C22H31NO2
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| Molecular Weight |
341.495
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| Canonical SMILES |
COCCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
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| InChI |
InChI=1S/C22H31NO2/c1-25-13-12-23-11-10-17-15-21(24)19(14-16-6-3-2-4-7-16)18-8-5-9-20(23)22(17)18/h2-4,6-7,17-20,22H,5,8-15H2,1H3/t17-,18+,19+,20+,22+/m0/s1
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| InChIKey |
SWGQUHGWQUPGLK-SXEONFLVSA-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