General Information of the Compound
| Compound ID |
CP0392269
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| Compound Name |
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(2,5-dibromofuran-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C23H26Br2O8
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| Molecular Weight |
590.261
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| Canonical SMILES |
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C[C@]21C)c1cc(Br)oc1Br
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| InChI |
InChI=1S/C23H26Br2O8/c1-10(26)31-14-8-13(20(28)30-4)22(2)6-5-12-21(29)32-15(11-7-16(24)33-19(11)25)9-23(12,3)18(22)17(14)27/h7,12-15,18H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,18-,22-,23-/m0/s1
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| InChIKey |
USTSOTFFGSVWIP-LNYQLWRHSA-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: PT01549, Mu-type opioid receptor