General Information of the Compound
| Compound ID |
CP0489069
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| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS,13S)-3-(cyclopropylmethyl)-4a,9,13-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-(4-methylphenyl)prop-2-enamide
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| Structure |
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| Formula |
C31H36N2O5
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| Molecular Weight |
516.638
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| Canonical SMILES |
CN([C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccc(C)cc1
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| InChI |
InChI=1S/C31H36N2O5/c1-18-3-5-19(6-4-18)9-12-24(35)32(2)22-13-14-31(37)28-26(36)21-10-11-23(34)27-25(21)30(31,29(22)38-27)15-16-33(28)17-20-7-8-20/h3-6,9-12,20,22,26,28-29,34,36-37H,7-8,13-17H2,1-2H3/b12-9+/t22-,26+,28-,29+,30+,31-/m1/s1
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| InChIKey |
YQQQDWUXMMWJBP-AFEDFDAJSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor