Malyngamide S
AlkaPlorer ID: AK051445
Synonym: None
IUPAC Name: (E,7S)-N-[(E)-3-chloro-2-[(1R,2R,3S)-2-hydroxy-2,3,5,5-tetramethyl-4,6-dioxocyclohexyl]prop-2-enyl]-7-methoxydodec-4-enamide
Structure
SMILES: CCCCC[C@@H](C/C=C/CCC(O)=NC/C(=C/Cl)[C@H]1C(=O)C(C)(C)C(=O)[C@@H](C)[C@@]1(C)O)OC
InChI: InChI=1S/C26H42ClNO5/c1-7-8-10-13-20(33-6)14-11-9-12-15-21(29)28-17-19(16-27)22-24(31)25(3,4)23(30)18(2)26(22,5)32/h9,11,16,18,20,22,32H,7-8,10,12-15,17H2,1-6H3,(H,28,29)/b11-9+,19-16-/t18-,20+,22+,26-/m1/s1
InChIKey: YISCQTHSBLSJHQ-JLKVJSSTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bursatella leachii | Bursatella | Aplysiidae | Aplysiida | Gastropoda | Mollusca | Metazoa | Eukaryota |
| Azadirachta indica | Azadirachta | Meliaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| Limnodynastes dumerilii | Limnodynastes | Limnodynastidae | Anura | Amphibia | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 484.0770000000002
TPSA？: 96.19
MolLogP？: 5.568700000000007
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | Activity | nan | None | 10.1021/np010511e |
| Candida albicans | Candida albicans | Activity | nan | None | 10.1021/np010511e |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np010511e |
| Homo sapiens | HL-60 | IC50 | 6000.0 | nM | 10.1021/np010511e |
| Mus musculus | P388 | IC50 | 29000.0 | nM | 10.1021/np010511e |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | Inhibition | 0.0 | % | 10.1021/np010511e |
| Trichophyton mentagrophytes | Trichophyton mentagrophytes | Activity | nan | None | 10.1021/np010511e |
| None | ADMET | Activity | 4.5 | mm | 10.1021/np010511e |
| None | NON-PROTEIN TARGET | Inhibition | 73.0 | % | 10.1021/np010511e |
| None | NON-PROTEIN TARGET | Inhibition | 83.0 | % | 10.1021/np010511e |