General Information of the Compound
| Compound ID |
CP0411621
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| Compound Name |
(E)-N-[(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(4-methoxyphenyl)prop-2-enamide
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| Structure |
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| Formula |
C28H30N2O4
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| Molecular Weight |
458.558
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| Canonical SMILES |
COc1ccc(\C=C\C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(OC)c6O[C@@H]2[C@]3(CCN4C)c56)cc1
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| InChI |
InChI=1S/C28H30N2O4/c1-30-15-14-28-20-10-11-21(29-24(31)13-6-17-4-8-19(32-2)9-5-17)27(28)34-26-23(33-3)12-7-18(25(26)28)16-22(20)30/h4-13,20-22,27H,14-16H2,1-3H3,(H,29,31)/b13-6+/t20-,21+,22+,27-,28-/m0/s1
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| InChIKey |
JMZGAHIKVXMRSE-QXTCFCJWSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor