General Information of the Compound
| Compound ID |
CP0477174
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| Compound Name |
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-pyrrolidin-1-ylmethanone
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| Structure |
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| Formula |
C25H30N2O5
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| Molecular Weight |
438.524
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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)N1CCCC1
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| InChI |
InChI=1S/C25H30N2O5/c28-17-6-5-15-11-18-25(31)12-16(23(30)26-8-1-2-9-26)20(29)22-24(25,19(15)21(17)32-22)7-10-27(18)13-14-3-4-14/h5-6,14,18,22,28-29,31H,1-4,7-13H2/t18-,22+,24+,25-/m1/s1
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| InChIKey |
VWGXLGSVGWVXOJ-QVJDATKISA-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