None
AlkaPlorer ID: AK324603
Synonym: None
IUPAC Name: [(1S,2R,4R)-7-[(4-chlorophenyl)methylcarbamoyl]-5,6-bis(2,2-dimethylpropanoyloxy)-4-methyl-1-[(2S)-6-methylhept-5-en-2-yl]-1,2,3,4-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
Structure
SMILES: CC(C)=CCC[C@H](C)[C@H]1C2=CC(C(O)=NCC3=CC=C(Cl)C=C3)=C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)=C2[C@H](C)C[C@H]1OC(=O)C(C)(C)C
InChI: InChI=1S/C42H58ClNO7/c1-24(2)15-14-16-25(3)32-29-22-30(36(45)44-23-27-17-19-28(43)20-18-27)34(50-38(47)41(8,9)10)35(51-39(48)42(11,12)13)33(29)26(4)21-31(32)49-37(46)40(5,6)7/h15,17-20,22,25-26,31-32H,14,16,21,23H2,1-13H3,(H,44,45)/t25-,26+,31+,32-/m0/s1
InChIKey: PGMXEUPHHFGCPK-ZIFACTEZSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Eremophila microtheca | Eremophila | Scrophulariaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 724.379
TPSA？: 111.49
MolLogP？: 10.678999999999991
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HEK293 | GI | 86.0 | % | 10.1016/j.bmcl.2017.07.039 |
| Homo sapiens | HEK293 | IC50 | 40000.0 | nM | 10.1016/j.bmcl.2017.07.039 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 1360.0 | nM | 10.1016/j.bmcl.2017.07.039 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 4960.0 | nM | 10.1016/j.bmcl.2017.07.039 |
| None | Unchecked | Ratio IC50 | 3.6 | None | 10.1016/j.bmcl.2017.07.039 |
| None | Unchecked | Ratio IC50 | 29.4 | None | 10.1016/j.bmcl.2017.07.039 |