General Information of the Compound
| Compound ID |
CP0448208
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| Compound Name |
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-4-phenylbenzamide
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| Structure |
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| Formula |
C32H32N2O4
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| Molecular Weight |
508.618
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| Canonical SMILES |
Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1ccc(cc1)-c1ccccc1
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| InChI |
InChI=1S/C32H32N2O4/c1-2-17-34-18-16-31-27-23-12-13-25(35)28(27)38-29(31)24(14-15-32(31,37)26(34)19-23)33-30(36)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h2-13,24,26,29,35,37H,1,14-19H2,(H,33,36)/t24-,26-,29+,31+,32-/m1/s1
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| InChIKey |
RWKVOVJVPRGGEW-RQZMOBKGSA-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