General Information of the Compound
| Compound ID |
CP0858784
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| Compound Name |
US9096606, 8
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| Structure |
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| Formula |
C34H44NO5+
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| Molecular Weight |
546.728
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| Canonical SMILES |
COc1ccc(COC[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CC[N+](C)(CC2CC2)[C@@H]4C6)cc1
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| InChI |
InChI=1S/C34H44NO5/c1-35(19-22-5-6-22)16-15-33-29-24-9-12-27(37-3)30(29)40-31(33)34(38-4)14-13-32(33,28(35)17-24)18-25(34)21-39-20-23-7-10-26(36-2)11-8-23/h7-12,22,25,28,31H,5-6,13-21H2,1-4H3/q+1/t25-,28-,31-,32-,33+,34-,35?/m1/s1
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| InChIKey |
RACAYAPCAUMASR-GQOOHXPWSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT02466, Opioid growth factor receptor-like protein 1