General Information of the Compound
| Compound ID |
CP0521687
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| Compound Name |
(1S,5S,9R)-5-(3-hydroxyphenyl)-2-[(E)-3-phenylprop-2-enyl]-2-azabicyclo[3.3.1]nonan-9-ol;oxalic acid
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| Structure |
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| Formula |
C25H29NO6
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| Molecular Weight |
439.508
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| Canonical SMILES |
OC(=O)C(O)=O.O[C@H]1[C@@H]2CCC[C@]1(CCN2C\C=C\c1ccccc1)c1cccc(O)c1
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| InChI |
InChI=1S/C23H27NO2.C2H2O4/c25-20-11-4-10-19(17-20)23-13-5-12-21(22(23)26)24(16-14-23)15-6-9-18-7-2-1-3-8-18;3-1(4)2(5)6/h1-4,6-11,17,21-22,25-26H,5,12-16H2;(H,3,4)(H,5,6)/b9-6+;/t21-,22-,23-;/m0./s1
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| InChIKey |
LNKXVLMUVQQXRH-JTZCOHMISA-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: PT01526, Delta-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor