General Information of the Compound
| Compound ID |
CP0323885
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| Compound Name |
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-isopropyl 7-methyl 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 |
C23H32O9
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| Molecular Weight |
452.5
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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)C(=O)OC(C)C
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| InChI |
InChI=1S/C23H32O9/c1-11(2)30-21(28)16-10-23(5)13(20(27)32-16)7-8-22(4)14(19(26)29-6)9-15(31-12(3)24)17(25)18(22)23/h11,13-16,18H,7-10H2,1-6H3/t13-,14-,15-,16-,18-,22-,23-/m0/s1
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| InChIKey |
FWDGESPEYFCYPN-WTRWFAFPSA-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