General Information of the Compound
| Compound ID |
CP0427322
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| Compound Name |
(3S,3'R,4'S,5'S,6'R)-5-(1-benzothiophen-2-ylmethyl)-6'-methylspiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
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| Structure |
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| Formula |
C22H22O5S
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| Molecular Weight |
398.48
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| Canonical SMILES |
C[C@H]1O[C@]2(OCc3ccc(Cc4cc5ccccc5s4)cc23)[C@H](O)[C@@H](O)[C@@H]1O
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| InChI |
InChI=1S/C22H22O5S/c1-12-19(23)20(24)21(25)22(27-12)17-9-13(6-7-15(17)11-26-22)8-16-10-14-4-2-3-5-18(14)28-16/h2-7,9-10,12,19-21,23-25H,8,11H2,1H3/t12-,19-,20+,21-,22+/m1/s1
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| InChIKey |
DABMMHZNLLRVFF-IGLWBYBESA-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