General Information of the Compound
| Compound ID |
CP0421135
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| Compound Name |
(4R,4aS,7aR,12bS)-N-benzyl-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-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 |
C28H30N2O5
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| Molecular Weight |
474.557
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| Canonical SMILES |
OC1=C(C[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C28H30N2O5/c31-20-9-8-18-12-21-28(34)13-19(26(33)29-14-16-4-2-1-3-5-16)23(32)25-27(28,22(18)24(20)35-25)10-11-30(21)15-17-6-7-17/h1-5,8-9,17,21,25,31-32,34H,6-7,10-15H2,(H,29,33)/t21-,25+,27+,28-/m1/s1
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| InChIKey |
AHXCBYOSLYNBGA-NZHOUOPXSA-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