General Information of the Compound
| Compound ID |
CP0398173
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| Compound Name |
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]oxy-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C31H31F3O8
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| Molecular Weight |
588.575
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| Canonical SMILES |
COC(=O)[C@@H]1C[C@H](OC(=O)\C=C\c2ccccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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| InChI |
InChI=1S/C31H31F3O8/c1-29-12-10-20-28(38)42-23(18-11-13-40-16-18)15-30(20,2)26(29)25(36)22(14-21(29)27(37)39-3)41-24(35)9-8-17-6-4-5-7-19(17)31(32,33)34/h4-9,11,13,16,20-23,26H,10,12,14-15H2,1-3H3/b9-8+/t20-,21-,22-,23-,26-,29-,30-/m0/s1
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| InChIKey |
MXRQERLCKJPING-DKTSLWECSA-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: PT01200, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor