General Information of the Compound
| Compound ID |
CP0214838
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| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-dimethyl 9-acetoxy-6a,10b-dimethyl-4,10-dioxododecahydro-1H-benzo[f]isochromene-2,7-dicarboxylate
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| Structure |
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| Formula |
C21H28O9
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| Molecular Weight |
424.446
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| Canonical SMILES |
COC(=O)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H](C[C@H](OC(C)=O)C(=O)[C@H]23)C(=O)OC)C(=O)O1
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| InChI |
InChI=1S/C21H28O9/c1-10(22)29-13-8-12(17(24)27-4)20(2)7-6-11-18(25)30-14(19(26)28-5)9-21(11,3)16(20)15(13)23/h11-14,16H,6-9H2,1-5H3/t11-,12-,13-,14-,16-,20-,21-/m0/s1
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| InChIKey |
CNKJBJRRUBVYPB-XIUCMHNBSA-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