General Information of the Compound
| Compound ID |
CP0401960
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| Compound Name |
methyl 4-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]carbamoyl]pyridine-3-carboxylate
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| Structure |
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| Formula |
C28H31N3O6
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| Molecular Weight |
505.571
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| Canonical SMILES |
COC(=O)c1cnccc1C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CC1)c45
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| InChI |
InChI=1S/C28H31N3O6/c1-36-26(34)18-13-29-10-7-17(18)25(33)30-19-6-8-28(35)21-12-16-4-5-20(32)23-22(16)27(28,24(19)37-23)9-11-31(21)14-15-2-3-15/h4-5,7,10,13,15,19,21,24,32,35H,2-3,6,8-9,11-12,14H2,1H3,(H,30,33)/t19-,21-,24+,27+,28-/m1/s1
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| InChIKey |
RXYSJDXUCZUPLZ-IBHWKQIPSA-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