General Information of the Compound
| Compound ID |
CP0373868
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| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-methyl 9-acetoxy-2-(acetoxymethyl)-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C22H30O9
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| Molecular Weight |
438.473
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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](COC(C)=O)C[C@]21C
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| InChI |
InChI=1S/C22H30O9/c1-11(23)29-10-13-9-22(4)14(20(27)31-13)6-7-21(3)15(19(26)28-5)8-16(30-12(2)24)17(25)18(21)22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15-,16-,18-,21-,22-/m0/s1
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| InChIKey |
JLEWJCSGAOAYEV-VOVNARLJSA-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