1-({5,5-dimethyl-4-oxo-2-[(2E)-4-[(2-oxo-2H-chromen-7-yl)oxy]but-2-en-2-yl]-4,5-dihydrofuran-3-yl}methyl)pyrrolidine-2-carboxylic acid
AlkaPlorer ID: AK323418
Synonym: None
IUPAC Name: 1-[[5,5-dimethyl-4-oxo-2-[(E)-4-(2-oxochromen-7-yl)oxybut-2-en-2-yl]furan-3-yl]methyl]pyrrolidine-2-carboxylic acid
Structure
SMILES: C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C1=C(CN2CCCC2C(=O)O)C(=O)C(C)(C)O1
InChI: InChI=1S/C25H27NO7/c1-15(10-12-31-17-8-6-16-7-9-21(27)32-20(16)13-17)22-18(23(28)25(2,3)33-22)14-26-11-4-5-19(26)24(29)30/h6-10,13,19H,4-5,11-12,14H2,1-3H3,(H,29,30)/b15-10+
InChIKey: SXRDFTYXEGDCEI-XNTDXEJSSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Geijera parviflora | Geijera | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 453.4910000000002
TPSA？: 106.28000000000002
MolLogP？: 3.299100000000001
Number of H-Donors: 1
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np400376r |
| Mus musculus | NIH3T3 | Inhibition | nan | % | 10.1021/np400376r |
| Mus musculus | RAW264.7 | EC50 | 74700.0 | nM | 10.1021/np400376r |
| Mus musculus | RAW264.7 | IC50 | 23400.0 | nM | 10.1021/np400376r |
| Mus musculus | RAW264.7 | Inhibition | nan | % | 10.1021/np400376r |
| Mus musculus | RAW264.7 | Selectivity Index | 3.2 | None | 10.1021/np400376r |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/np400376r |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np400376r |
| Staphylococcus epidermidis | Staphylococcus epidermidis | Activity | nan | None | 10.1021/np400376r |
| None | No relevant target | Solubility | 245.0 | ug.mL-1 | 10.1021/np400376r |