General Information of the Compound
| Compound ID |
CP0435054
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| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,10b-dimethyl-4,10-dioxo-2-(1H-1,2,3-triazol-4-yl)dodecahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C21H27N3O7
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| Molecular Weight |
433.461
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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)c1cnn[nH]1
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| InChI |
InChI=1S/C21H27N3O7/c1-10(25)30-14-7-12(18(27)29-4)20(2)6-5-11-19(28)31-15(13-9-22-24-23-13)8-21(11,3)17(20)16(14)26/h9,11-12,14-15,17H,5-8H2,1-4H3,(H,22,23,24)/t11-,12-,14-,15-,17-,20-,21-/m0/s1
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| InChIKey |
WEHYIFKRVMCWNG-SYWBPTBASA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor