General Information of the Compound
| Compound ID |
CP0476305
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| Compound Name |
(E)-N-[(4R,4aS,7R,7aR,12bS,13S)-3-(cyclopropylmethyl)-4a,9,13-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-3-thiophen-3-ylprop-2-enamide
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| Structure |
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| Formula |
C28H32N2O5S
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| Molecular Weight |
508.64
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| Canonical SMILES |
CN([C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45)C(=O)\C=C\c1ccsc1
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| InChI |
InChI=1S/C28H32N2O5S/c1-29(21(32)7-4-17-9-13-36-15-17)19-8-10-28(34)25-23(33)18-5-6-20(31)24-22(18)27(28,26(19)35-24)11-12-30(25)14-16-2-3-16/h4-7,9,13,15-16,19,23,25-26,31,33-34H,2-3,8,10-12,14H2,1H3/b7-4+/t19-,23+,25-,26+,27+,28-/m1/s1
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| InChIKey |
YKHXIOLVCGUEDM-HVUWTQPRSA-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