General Information of the Compound
| Compound ID |
CP0477029
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| Compound Name |
N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-iodobenzamide
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| Structure |
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| Formula |
C27H29IN2O4
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| Molecular Weight |
572.443
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1
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| InChI |
InChI=1S/C27H29IN2O4/c1-3-12-30-13-11-26-22-16-7-8-20(33-2)23(22)34-24(26)19(9-10-27(26,32)21(30)15-16)29-25(31)17-5-4-6-18(28)14-17/h3-8,14,19,21,24,32H,1,9-13,15H2,2H3,(H,29,31)/t19-,21-,24+,26+,27-/m1/s1
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| InChIKey |
ZLHDSOVTSCMPOY-XGTKUTNFSA-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