General Information of the Compound
| Compound ID |
CP0488752
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| Compound Name |
N-[(4R,4aS,7R,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(dimethylamino)benzamide
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| Structure |
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| Formula |
C28H33N3O4
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| Molecular Weight |
475.589
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| Canonical SMILES |
CN(C)c1cccc(c1)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC=C)c45
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| InChI |
InChI=1S/C28H33N3O4/c1-4-13-31-14-12-27-23-17-8-9-21(32)24(23)35-25(27)20(10-11-28(27,34)22(31)16-17)29-26(33)18-6-5-7-19(15-18)30(2)3/h4-9,15,20,22,25,32,34H,1,10-14,16H2,2-3H3,(H,29,33)/t20-,22-,25+,27+,28-/m1/s1
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| InChIKey |
XHAMWGGTNUZLED-RDGDOILBSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT02264, Kappa-type opioid receptor
Protein ID: PT02699, Mu-type opioid receptor