(2E)-N-{3-[(2S,5R)-5-{3-[(2E)-N,5-dihydroxy-3-methylpent-2-enamido]propyl}-3,6-dioxopiperazin-2-yl]propyl}-N,5-dihydroxy-3-methylpent-2-enamide
AlkaPlorer ID: AK037799
Synonym: None
IUPAC Name: (E)-N,5-dihydroxy-N-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide
Structure
SMILES: C/C(=C\C(=O)N(O)CCC[C@@H]1N=C(O)[C@H](CCCN(O)C(=O)/C=C(\C)CCO)N=C1O)CCO
InChI: InChI=1S/C22H36N4O8/c1-15(7-11-27)13-19(29)25(33)9-3-5-17-21(31)24-18(22(32)23-17)6-4-10-26(34)20(30)14-16(2)8-12-28/h13-14,17-18,27-28,33-34H,3-12H2,1-2H3,(H,23,32)(H,24,31)/b15-13+,16-14+/t17-,18-/m0/s1
InChIKey: MKDKGLNKTMDNHY-URISWADMSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Beauveria bassiana | Beauveria | Cordycipitaceae | Hypocreales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 484.5500000000003
TPSA？: 186.72
MolLogP？: 1.303600000000001
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | IC50 | 30000.0 | nM | 10.1021/acs.jnatprod.6b00889 |
| Escherichia coli | Escherichia coli | IC50 | 30000.0 | nM | 10.1021/acs.jnatprod.6b00889 |
| Homo sapiens | KB 3-1 | Activity | nan | None | 10.1021/acs.jnatprod.6b00889 |
| Homo sapiens | NCI-H460 | Activity | nan | None | 10.1021/acs.jnatprod.6b00889 |
| Homo sapiens | SW-620 | Activity | nan | None | 10.1021/acs.jnatprod.6b00889 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | IC50 | 30000.0 | nM | 10.1021/acs.jnatprod.6b00889 |
| Staphylococcus aureus | Staphylococcus aureus | IC50 | 30000.0 | nM | 10.1021/acs.jnatprod.6b00889 |
| None | No relevant target | Activity | nan | None | 10.1021/acs.jnatprod.6b00889 |
| None | No relevant target | Activity | nan | None | 10.1021/acs.jnatprod.9b00698 |
| None | No relevant target | EC50 | 13000.0 | nM | 10.1021/acs.jnatprod.9b00698 |