General Information of the Compound
| Compound ID |
CP0444833
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| Compound Name |
[(2S,4aR,6aR,7R,10aR,10bR)-7-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromen-9-yl] 3-fluorobenzoate
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| Formula |
C28H27FO8
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| Molecular Weight |
510.514
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| Canonical SMILES |
CC(=O)O[C@@H]1C=C(OC(=O)c2cccc(F)c2)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/C28H27FO8/c1-15(30)35-22-12-20(36-25(32)16-5-4-6-18(29)11-16)23(31)24-27(22,2)9-7-19-26(33)37-21(13-28(19,24)3)17-8-10-34-14-17/h4-6,8,10-12,14,19,21-22,24H,7,9,13H2,1-3H3/t19-,21-,22+,24-,27-,28-/m0/s1
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| InChIKey |
MCCKKVABVJYSRU-IETWLXPPSA-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