General Information of the Compound
| Compound ID |
CP0378809
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| Compound Name |
(2S,4aR,6aS,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-(hydroxymethyl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromen-9-yl acetate
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| Structure |
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| Formula |
C22H28O7
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| Molecular Weight |
404.459
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| Canonical SMILES |
CC(=O)O[C@H]1C[C@@H](CO)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
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| InChI |
InChI=1S/C22H28O7/c1-12(24)28-16-8-14(10-23)21(2)6-4-15-20(26)29-17(13-5-7-27-11-13)9-22(15,3)19(21)18(16)25/h5,7,11,14-17,19,23H,4,6,8-10H2,1-3H3/t14-,15-,16-,17-,19-,21-,22-/m0/s1
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| InChIKey |
VGXFIZVZRKZEGJ-XNRHGJAWSA-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: PT01460, Kappa-type opioid receptor