General Information of the Compound
| Compound ID |
CP0391100
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| Compound Name |
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[1-(methanesulfonamido)-2-methyl-1-oxopropan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
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| Structure |
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| Formula |
C26H33N3O8S
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| Molecular Weight |
547.63
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| Canonical SMILES |
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O)C(=O)NS(C)(=O)=O
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| InChI |
InChI=1S/C26H33N3O8S/c1-24(2,23(33)28-38(3,35)36)27-22(32)15-11-26(34)17-10-14-6-7-16(30)20-18(14)25(26,21(37-20)19(15)31)8-9-29(17)12-13-4-5-13/h6-7,13,17,21,30-31,34H,4-5,8-12H2,1-3H3,(H,27,32)(H,28,33)/t17-,21+,25+,26-/m1/s1
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| InChIKey |
MLTBTTKMLADUFF-GZIHESCCSA-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: PT01515, Mu-type opioid receptor