General Information of the Compound
| Compound ID |
CP0558037
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| Compound Name |
[(2R)-2-methyl-3-[methyl-[7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyheptyl]amino]propyl] 3,4,5-trimethoxybenzoate
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| Structure |
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| Formula |
C34H49NO10
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| Molecular Weight |
631.763
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| Canonical SMILES |
COc1cc(\C=C\C(=O)OCCCCCCCN(C)C[C@@H](C)COC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
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| InChI |
InChI=1S/C34H49NO10/c1-24(23-45-34(37)26-20-29(40-5)33(43-8)30(21-26)41-6)22-35(2)16-12-10-9-11-13-17-44-31(36)15-14-25-18-27(38-3)32(42-7)28(19-25)39-4/h14-15,18-21,24H,9-13,16-17,22-23H2,1-8H3/b15-14+/t24-/m1/s1
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| InChIKey |
DDTMRNJEWBRQLK-DKUDOZJNSA-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