General Information of the Compound
| Compound ID |
CP0444832
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| Compound Name |
methyl (2S,4aR,6aR,7R,10aR,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(4-methylbenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C29H30O8
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| Molecular Weight |
506.551
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| Canonical SMILES |
COC(=O)[C@@H]1C=C(OC(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@@]3(C)C[C@H](OC(=O)[C@@H]3CC[C@@]12C)c1ccoc1
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| InChI |
InChI=1S/C29H30O8/c1-16-5-7-17(8-6-16)25(31)36-21-13-20(26(32)34-4)28(2)11-9-19-27(33)37-22(18-10-12-35-15-18)14-29(19,3)24(28)23(21)30/h5-8,10,12-13,15,19-20,22,24H,9,11,14H2,1-4H3/t19-,20-,22-,24-,28-,29-/m0/s1
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| InChIKey |
LRIZBODPEAEWHK-QDBRMXEESA-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