General Information of the Compound
| Compound ID |
CP0553129
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| Compound Name |
[(2S,4aR,6aR,7R,9S,10aR,10bR)-9-benzamido-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-7-yl] acetate
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| Formula |
C28H31NO7
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| Molecular Weight |
493.556
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| Canonical SMILES |
CC(=O)O[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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| InChI |
InChI=1S/C28H31NO7/c1-16(30)35-22-13-20(29-25(32)17-7-5-4-6-8-17)23(31)24-27(22,2)11-9-19-26(33)36-21(14-28(19,24)3)18-10-12-34-15-18/h4-8,10,12,15,19-22,24H,9,11,13-14H2,1-3H3,(H,29,32)/t19-,20-,21-,22+,24-,27-,28-/m0/s1
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| InChIKey |
GSUYLEUILULBTA-OONXLWFASA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor