General Information of the Compound
| Compound ID |
CP0423400
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| Compound Name |
(2E,2'E)-(1,1'-(2,2-bis((4-(((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)methyl)-1H-1,2,3-triazol-1-yl)methyl)propane-1,3-diyl)bis(1H-1,2,3-triazole-4,1-diyl))bis(methylene) bis(3-(3,4-dihydroxyphenyl)acrylate)
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| Structure |
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| Formula |
C53H48N12O16
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| Molecular Weight |
1109.035
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| Canonical SMILES |
Oc1ccc(\C=C\C(=O)OCc2cn(CC(Cn3cc(COC(=O)\C=C\c4ccc(O)c(O)c4)nn3)(Cn3cc(COC(=O)\C=C\c4ccc(O)c(O)c4)nn3)Cn3cc(COC(=O)\C=C\c4ccc(O)c(O)c4)nn3)nn2)cc1O
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| InChI |
InChI=1S/C53H48N12O16/c66-41-9-1-33(17-45(41)70)5-13-49(74)78-25-37-21-62(58-54-37)29-53(30-63-22-38(55-59-63)26-79-50(75)14-6-34-2-10-42(67)46(71)18-34,31-64-23-39(56-60-64)27-80-51(76)15-7-35-3-11-43(68)47(72)19-35)32-65-24-40(57-61-65)28-81-52(77)16-8-36-4-12-44(69)48(73)20-36/h1-24,66-73H,25-32H2/b13-5+,14-6+,15-7+,16-8+
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| InChIKey |
WIKBTBIYBOPYGU-KYHVQOAOSA-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