General Information of the Compound
| Compound ID |
CP0396710
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| Compound Name |
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[(2R)-1-hydroxypropan-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 |
C24H30N2O6
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| Molecular Weight |
442.512
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| Canonical SMILES |
C[C@H](CO)NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O
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| InChI |
InChI=1S/C24H30N2O6/c1-12(11-27)25-22(30)15-9-24(31)17-8-14-4-5-16(28)20-18(14)23(24,21(32-20)19(15)29)6-7-26(17)10-13-2-3-13/h4-5,12-13,17,21,27-29,31H,2-3,6-11H2,1H3,(H,25,30)/t12-,17-,21+,23+,24-/m1/s1
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| InChIKey |
BYQSZMIBBFXJGW-HDRHIGSOSA-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