General Information of the Compound
| Compound ID |
CP0858302
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| Compound Name |
17-Methyl-17'-cyclopropylmethyl-3'-methoxy-6,6',7,7'-tetradehydro-4,5 alpha : 4',5' alpha-diepoxy-6,6'-(imino)[7,7'-bimorphinan]-3,14,14'-triol
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| Structure |
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| Formula |
C38H41N3O6
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| Molecular Weight |
635.761
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| Canonical SMILES |
COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2C)[C@H]5O4
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| InChI |
InChI=1S/C38H41N3O6/c1-40-11-9-35-27-19-5-7-23(42)31(27)46-33(35)29-21(15-37(35,43)25(40)13-19)22-16-38(44)26-14-20-6-8-24(45-2)32-28(20)36(38,34(47-32)30(22)39-29)10-12-41(26)17-18-3-4-18/h5-8,18,25-26,33-34,39,42-44H,3-4,9-17H2,1-2H3/t25-,26-,33+,34+,35+,36+,37-,38-/m1/s1
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| InChIKey |
HUWWGEQBJZGBDA-ZQUSMLRHSA-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: PT01515, Mu-type opioid receptor