General Information of the Compound
| Compound ID |
CP0429093
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| Compound Name |
methyl (2S,4aR,6aR,7R,9R,10aS,10bR)-2-(furan-3-yl)-9-(5-iodopentyl)-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 |
C28H39IO7
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| Molecular Weight |
614.517
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| Canonical SMILES |
COC[C@@]1(CCCCCI)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/C28H39IO7/c1-26-11-8-19-25(32)36-21(18-9-13-35-16-18)15-27(19,2)22(26)23(30)28(17-33-3,10-6-5-7-12-29)14-20(26)24(31)34-4/h9,13,16,19-22H,5-8,10-12,14-15,17H2,1-4H3/t19-,20-,21-,22-,26-,27-,28+/m0/s1
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| InChIKey |
ZKIYNWJCXRAJTI-IWIVTERYSA-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