General Information of the Compound
| Compound ID |
CP0418934
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| Compound Name |
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C31H34O9
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| Molecular Weight |
550.604
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| Canonical SMILES |
COC(=O)[C@@H]1C[C@H](OC(=O)\C=C\c2ccc(OC)cc2)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/C31H34O9/c1-30-13-11-21-29(35)40-24(19-12-14-38-17-19)16-31(21,2)27(30)26(33)23(15-22(30)28(34)37-4)39-25(32)10-7-18-5-8-20(36-3)9-6-18/h5-10,12,14,17,21-24,27H,11,13,15-16H2,1-4H3/b10-7+/t21-,22-,23-,24-,27-,30-,31-/m0/s1
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| InChIKey |
NHRBLWRTISNPKM-XPXGAMCDSA-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