General Information of the Compound
| Compound ID |
CP0906694
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| Compound Name |
US9096606, 3
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| Structure |
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| Formula |
C34H44NO4+
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| Molecular Weight |
530.729
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| Canonical SMILES |
COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4COCc4ccc(C)cc4)[C@@H](C2)[N+](C)(CC2CC2)CC[C@]315
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| InChI |
InChI=1S/C34H44NO4/c1-22-5-7-24(8-6-22)20-38-21-26-18-32-13-14-34(26,37-4)31-33(32)15-16-35(2,19-23-9-10-23)28(32)17-25-11-12-27(36-3)30(39-31)29(25)33/h5-8,11-12,23,26,28,31H,9-10,13-21H2,1-4H3/q+1/t26-,28-,31-,32-,33+,34-,35?/m1/s1
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| InChIKey |
DNUUSHHCUFRDIJ-XODAALMBSA-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