General Information of the Compound
| Compound ID |
CP0539028
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| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS)-4a-hydroxy-9-methoxy-3-(4-methylbenzoyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
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| Structure |
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| Formula |
C33H34N2O6
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| Molecular Weight |
554.643
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| Canonical SMILES |
COc1ccc2C[C@H]3N(CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)N(C)C(=O)\C=C\c1ccoc1)C(=O)c1ccc(C)cc1
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| InChI |
InChI=1S/C33H34N2O6/c1-20-4-7-22(8-5-20)31(37)35-16-15-32-28-23-9-10-25(39-3)29(28)41-30(32)24(12-14-33(32,38)26(35)18-23)34(2)27(36)11-6-21-13-17-40-19-21/h4-11,13,17,19,24,26,30,38H,12,14-16,18H2,1-3H3/b11-6+/t24-,26-,30+,32+,33-/m1/s1
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| InChIKey |
JZBIIZUKJFXAPU-PZXNYLMJSA-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: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1