General Information of the Compound
| Compound ID |
CP0867802
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| Compound Name |
(3R,6S,7R,7aR,12bS)-9-Hydroxy-7-methoxy-6-((6-(4-((6-methoxy-1,2,4,5-tetrazin-3-yl)oxy)butanamido)hexyl)carbamoyl)-3-methyl1,2,3,4,5,6,7,7a-octahydro-4a,7-ethano-4,12-methanobenzofuro-[3,2-e]isoquinolin-3-ium
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| Structure |
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| Formula |
C34H47N7O7
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| Molecular Weight |
665.792
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| Canonical SMILES |
COc1nnc(OCCCC(=O)NCCCCCCNC(=O)[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(O)ccc6c5[C@@]23CCN(C)[C@@H]4C6)nn1
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| InChI |
InChI=1S/C34H47N7O7/c1-41-17-14-33-26-21-10-11-23(42)27(26)48-29(33)34(46-3)13-12-32(33,24(41)19-21)20-22(34)28(44)36-16-7-5-4-6-15-35-25(43)9-8-18-47-31-39-37-30(45-2)38-40-31/h10-11,22,24,29,42H,4-9,12-20H2,1-3H3,(H,35,43)(H,36,44)/t22-,24-,29-,32-,33+,34-/m1/s1
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| InChIKey |
WAGOKBIKBJNMMA-GPTYAFMUSA-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