General Information of the Compound
| Compound ID |
CP0388563
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| Compound Name |
(3S,4aR,4bS,8R,8aR,10aR)-3-Furan-3-yl-4a,8a-dimethyl-1,5-dioxo-dodecahydro-2-oxa-phenanthrene-8-carboxyli c acid methyl ester
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| Structure |
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| Formula |
C21H26O6
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| Molecular Weight |
374.433
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| Canonical SMILES |
COC(=O)[C@@H]1CCC(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](C[C@]21C)c1ccoc1
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| InChI |
InChI=1S/C21H26O6/c1-20-8-6-14-19(24)27-16(12-7-9-26-11-12)10-21(14,2)17(20)15(22)5-4-13(20)18(23)25-3/h7,9,11,13-14,16-17H,4-6,8,10H2,1-3H3/t13-,14-,16-,17-,20-,21-/m0/s1
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| InChIKey |
DWBSPRNBPGOZCH-KDBJUTIMSA-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: PT00983, Kappa-type opioid receptor