General Information of the Compound
| Compound ID |
CP0432948
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| Compound Name |
2-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carbonyl]amino]-2-methylpropanoic acid
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| Structure |
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| Formula |
C25H30N2O7
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| Molecular Weight |
470.522
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| Canonical SMILES |
CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c4c(C[C@H]5N(CC6CC6)CC[C@@]24[C@@]5(O)C1)ccc3O)C(O)=O
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| InChI |
InChI=1S/C25H30N2O7/c1-23(2,22(31)32)26-21(30)14-10-25(33)16-9-13-5-6-15(28)19-17(13)24(25,20(34-19)18(14)29)7-8-27(16)11-12-3-4-12/h5-6,12,16,20,28-29,33H,3-4,7-11H2,1-2H3,(H,26,30)(H,31,32)/t16-,20+,24+,25-/m1/s1
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| InChIKey |
ZYEKVIJVQGLNKU-VKHXMUCXSA-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