General Information of the Compound
| Compound ID |
CP0482740
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| Compound Name |
methyl (2S,4aR,6aS,7R,10bS)-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-4,9-dioxo-2,4a,5,6,7,8-hexahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C21H24O7
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| Molecular Weight |
388.416
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| Canonical SMILES |
COC(=O)[C@@H]1CC(=O)C(O)=C2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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| InChI |
InChI=1S/C21H24O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-13,15,23H,4,6,8-9H2,1-3H3/t12-,13-,15-,20-,21-/m0/s1
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| InChIKey |
LRXVBPQEYMEGJW-QYPUPQSQSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor