General Information of the Compound
| Compound ID |
CP0459546
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| Compound Name |
5-(4-(2-chloro-5-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)benzyl)benzylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C41H34ClNO11
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| Molecular Weight |
752.172
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| Canonical SMILES |
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1ccc(Cl)c(Cc2ccc(CNC(=O)c3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)c1
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| InChI |
InChI=1S/C41H34ClNO11/c42-31-12-6-22(39-38(49)37(48)36(47)34(19-44)54-39)14-24(31)13-20-1-3-21(4-2-20)18-43-40(50)23-5-9-27(30(15-23)41(51)52)35-28-10-7-25(45)16-32(28)53-33-17-26(46)8-11-29(33)35/h1-12,14-17,34,36-39,44-45,47-49H,13,18-19H2,(H,43,50)(H,51,52)/t34-,36-,37+,38-,39+/m1/s1
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| InChIKey |
MXLGDEIOPDBGJB-RZJQWKCISA-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