General Information of the Compound
| Compound ID |
CP0391101
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| Compound Name |
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-pyridin-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 |
C26H27N3O5
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| Molecular Weight |
461.518
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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)Nc1ccccn1
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| InChI |
InChI=1S/C26H27N3O5/c30-17-7-6-15-11-18-26(33)12-16(24(32)28-19-3-1-2-9-27-19)21(31)23-25(26,20(15)22(17)34-23)8-10-29(18)13-14-4-5-14/h1-3,6-7,9,14,18,23,30-31,33H,4-5,8,10-13H2,(H,27,28,32)/t18-,23+,25+,26-/m1/s1
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| InChIKey |
JOSMMVJZGNXVKW-DEDYZTHKSA-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