General Information of the Compound
| Compound ID |
CP0459737
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| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-6a,10b-dimethyl-4,10-dioxo-2-(1-(pivaloyloxymethyl)-1H-1,2,3-triazol-4-yl)dodecahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C27H37N3O9
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| Molecular Weight |
547.605
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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)c1cn(COC(=O)C(C)(C)C)nn1
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| InChI |
InChI=1S/C27H37N3O9/c1-14(31)38-18-10-16(22(33)36-7)26(5)9-8-15-23(34)39-19(11-27(15,6)21(26)20(18)32)17-12-30(29-28-17)13-37-24(35)25(2,3)4/h12,15-16,18-19,21H,8-11,13H2,1-7H3/t15-,16-,18-,19-,21-,26-,27-/m0/s1
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| InChIKey |
FSACLYXLVDMVBF-SLYCSCQRSA-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