General Information of the Compound
| Compound ID |
CP0502733
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| Compound Name |
(1S,3'R,4'S,5'S,6'R)-5-chloro-6'-(hydroxymethyl)-6-(4-methoxy-2-methylbenzyl)-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 |
C22H25ClO7
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| Molecular Weight |
436.888
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| Canonical SMILES |
COc1ccc(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/C22H25ClO7/c1-11-5-15(28-2)4-3-12(11)6-13-7-16-14(8-17(13)23)10-29-22(16)21(27)20(26)19(25)18(9-24)30-22/h3-5,7-8,18-21,24-27H,6,9-10H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
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| InChIKey |
NMIAHKXHSRQASU-BDHVOXNPSA-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