General Information of the Compound
| Compound ID |
CP0494410
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| Compound Name |
(2R,3R,4S,5S,6R)-2-[5-[(4-ethylphenyl)methyl]-3-methoxy-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
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| Structure |
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| Formula |
C21H28O6S
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| Molecular Weight |
408.516
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| Canonical SMILES |
CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2C)cc1
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| InChI |
InChI=1S/C21H28O6S/c1-4-12-5-7-13(8-6-12)9-15-11(2)19(26-3)21(28-15)20-18(25)17(24)16(23)14(10-22)27-20/h5-8,14,16-18,20,22-25H,4,9-10H2,1-3H3/t14-,16-,17+,18-,20-/m1/s1
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| InChIKey |
VJEOLZFQMIWUEA-UVNCQSPWSA-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