General Information of the Compound
| Compound ID |
CP0444252
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| Compound Name |
methyl 5-[[(3S,3'R,4'S,5'S,6'R)-6-chloro-3',4',5'-trihydroxy-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]thiophene-2-carboxylate
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| Structure |
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| Formula |
C20H21ClO7S
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| Molecular Weight |
440.901
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| Canonical SMILES |
COC(=O)c1ccc(Cc2cc3c(CO[C@]33O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)s1
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| InChI |
InChI=1S/C20H21ClO7S/c1-9-16(22)17(23)18(24)20(28-9)13-6-10(14(21)7-11(13)8-27-20)5-12-3-4-15(29-12)19(25)26-2/h3-4,6-7,9,16-18,22-24H,5,8H2,1-2H3/t9-,16-,17+,18-,20+/m1/s1
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| InChIKey |
BDVURBMTGGKNAL-NEPQHZLESA-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