General Information of the Compound
| Compound ID |
CP0412852
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| Compound Name |
(4S,4aR,7aS,12bR)-4a,9-dihydroxy-3-(4-phenylbutyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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| Structure |
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| Formula |
C26H29NO4
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| Molecular Weight |
419.521
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| Canonical SMILES |
Oc1ccc2C[C@@H]3N(CCCCc4ccccc4)CC[C@]45[C@H](Oc1c24)C(=O)CC[C@]35O
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| InChI |
InChI=1S/C26H29NO4/c28-19-10-9-18-16-21-26(30)12-11-20(29)24-25(26,22(18)23(19)31-24)13-15-27(21)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-10,21,24,28,30H,4-5,8,11-16H2/t21-,24+,25+,26-/m0/s1
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| InChIKey |
DZVCLDCCKMGUGY-WSZJRCBQSA-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