General Information of the Compound
| Compound ID |
CP0901649
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| Compound Name |
4'-O-Methyl-3,5-di-O-caffeoylquinic acid
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| Structure |
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| Formula |
C26H26O12
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| Molecular Weight |
530.482
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| Canonical SMILES |
COc1ccc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)cc1O
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| InChI |
InChI=1S/C26H26O12/c1-36-19-7-3-15(11-18(19)29)5-9-23(31)38-21-13-26(35,25(33)34)12-20(24(21)32)37-22(30)8-4-14-2-6-16(27)17(28)10-14/h2-11,20-21,24,27-29,32,35H,12-13H2,1H3,(H,33,34)/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1
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| InChIKey |
MLWOGXLYVLMHAS-GMGOHGFSSA-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
Protein ID: PT06670, Synaptojanin-1
Protein ID: PT06669, Synaptojanin-2