General Information of the Compound
| Compound ID |
CP0402162
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| Compound Name |
[(2R)-2-methyl-3-[methyl-[5-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypentyl]amino]propyl] 3,4,5-trimethoxybenzoate
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| Structure |
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| Formula |
C32H45NO10
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| Molecular Weight |
603.709
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| Canonical SMILES |
COc1cc(\C=C\C(=O)OCCCCCN(C)C[C@@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
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| InChI |
InChI=1S/C32H45NO10/c1-22(21-43-32(35)24-18-27(38-5)31(41-8)28(19-24)39-6)20-33(2)14-10-9-11-15-42-29(34)13-12-23-16-25(36-3)30(40-7)26(17-23)37-4/h12-13,16-19,22H,9-11,14-15,20-21H2,1-8H3/b13-12+/t22-/m1/s1
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| InChIKey |
UOTPBYXZVSXKPK-CHHLAKQQSA-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: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000031 | MDCK | Canis lupus familiaris (Dog) | 1 |
| 1 |
EC50 = 11700 nM
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TI
LI
LO
TS
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