General Information of the Compound
| Compound ID |
CP0490705
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| Compound Name |
(1S,3'R,4'S,5'S,6'R)-5-chloro-6-(4-ethoxy-2-methylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol
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| Structure |
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| Formula |
C23H27ClO7
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| Molecular Weight |
450.915
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| Canonical SMILES |
CCOc1ccc(Cc2cc3c(CO[C@]33O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(C)c1
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| InChI |
InChI=1S/C23H27ClO7/c1-3-29-16-5-4-13(12(2)6-16)7-14-8-17-15(9-18(14)24)11-30-23(17)22(28)21(27)20(26)19(10-25)31-23/h4-6,8-9,19-22,25-28H,3,7,10-11H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
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| InChIKey |
DYQDTPMXENABAW-ZQGJOIPISA-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