General Information of the Compound
| Compound ID |
CP0401020
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| Compound Name |
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-[2-(2-iodoethoxy)ethyl]-9-(methoxymethyl)-6a,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,7,8,10a-octahydrobenzo[f]isochromene-7-carboxylate
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| Structure |
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| Formula |
C27H37IO8
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| Molecular Weight |
616.489
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| Canonical SMILES |
COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[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/C27H37IO8/c1-25-7-5-18-24(31)36-20(17-6-10-35-15-17)14-26(18,2)21(25)22(29)27(16-32-3,8-11-34-12-9-28)13-19(25)23(30)33-4/h6,10,15,18-21H,5,7-9,11-14,16H2,1-4H3/t18-,19-,20-,21-,25-,26-,27+/m0/s1
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| InChIKey |
WWRIVEXNBFLAKY-XDOJKHARSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT00983, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor