General Information of the Compound
| Compound ID |
CP0487897
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| Compound Name |
4-[[(3S,3'R,4'S,5'S,6'R)-3',4',5'-trihydroxy-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-5-yl]methyl]benzonitrile
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| Structure |
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| Formula |
C21H21NO6
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| Molecular Weight |
383.4
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| Canonical SMILES |
OC[C@H]1O[C@]2(OCc3ccc(Cc4ccc(cc4)C#N)cc23)[C@H](O)[C@@H](O)[C@@H]1O
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| InChI |
InChI=1S/C21H21NO6/c22-9-13-3-1-12(2-4-13)7-14-5-6-15-11-27-21(16(15)8-14)20(26)19(25)18(24)17(10-23)28-21/h1-6,8,17-20,23-26H,7,10-11H2/t17-,18-,19+,20-,21+/m1/s1
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| InChIKey |
SXDBPOMGXXFOGD-ADAARDCZSA-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