General Information of the Compound
| Compound ID |
CP0444865
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| Compound Name |
methyl (2S,4aR,6aR,7R,10aR,10bR)-2-(furan-3-yl)-9-(3-methoxybenzoyl)oxy-6a,10b-dimethyl-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 |
C29H30O9
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| Molecular Weight |
522.55
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| Canonical SMILES |
COC(=O)[C@@H]1C=C(OC(=O)c2cccc(OC)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/C29H30O9/c1-28-10-8-19-27(33)38-22(17-9-11-36-15-17)14-29(19,2)24(28)23(30)21(13-20(28)26(32)35-4)37-25(31)16-6-5-7-18(12-16)34-3/h5-7,9,11-13,15,19-20,22,24H,8,10,14H2,1-4H3/t19-,20-,22-,24-,28-,29-/m0/s1
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| InChIKey |
KVTUMWRAXOXSCC-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