General Information of the Compound
| Compound ID |
CP0414958
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| Compound Name |
((1S,3'R,4'S,5'S,6'R)-5-chloro-3',4',5'-trihydroxy-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[isobenzofuran-1,2'-pyran]-4-yl)(4-ethylphenyl)methanone
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| Structure |
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| Formula |
C22H23ClO7
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| Molecular Weight |
434.872
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| Canonical SMILES |
CCc1ccc(cc1)C(=O)c1c2CO[C@]3(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2ccc1Cl
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| InChI |
InChI=1S/C22H23ClO7/c1-2-11-3-5-12(6-4-11)18(25)17-13-10-29-22(14(13)7-8-15(17)23)21(28)20(27)19(26)16(9-24)30-22/h3-8,16,19-21,24,26-28H,2,9-10H2,1H3/t16-,19-,20+,21-,22+/m1/s1
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| InChIKey |
XJXAHMPHRVZWNO-OSKXVONFSA-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