General Information of the Compound
| Compound ID |
CP0455138
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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)benzyl)(methyl)carbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C42H36ClNO11
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| Molecular Weight |
766.199
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| Canonical SMILES |
CN(Cc1ccc(Cc2cc(ccc2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
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| InChI |
InChI=1S/C42H36ClNO11/c1-44(19-22-4-2-21(3-5-22)14-25-15-23(7-13-32(25)43)40-39(50)38(49)37(48)35(20-45)55-40)41(51)24-6-10-28(31(16-24)42(52)53)36-29-11-8-26(46)17-33(29)54-34-18-27(47)9-12-30(34)36/h2-13,15-18,35,37-40,45-46,48-50H,14,19-20H2,1H3,(H,52,53)/t35-,37-,38+,39-,40+/m1/s1
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| InChIKey |
TVDFDPBBFUNWCA-PIOUWGHTSA-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