General Information of the Compound
| Compound ID |
CP0394828
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| Compound Name |
(1R,2S,3R,4R,5S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methylsulfanyl-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
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| Structure |
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| Formula |
C22H25ClO6S
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| Molecular Weight |
452.956
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| Canonical SMILES |
CCOc1ccc(Cc2cc(ccc2Cl)[C@]23OC[C@@](O2)(SC)[C@@H](O)[C@H](O)[C@H]3O)cc1
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| InChI |
InChI=1S/C22H25ClO6S/c1-3-27-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22-20(26)18(24)19(25)21(29-22,30-2)12-28-22/h4-9,11,18-20,24-26H,3,10,12H2,1-2H3/t18-,19-,20+,21+,22-/m0/s1
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| InChIKey |
YDXIODVNUIXRFR-ITBHCLRTSA-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: PT03804, Sodium/glucose cotransporter 1
Protein ID: PT02415, Sodium/glucose cotransporter 2