Monocrotaline N-Oxide
AlkaPlorer ID: AK005330
Synonym: None
IUPAC Name: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-13-oxido-2,8-dioxa-13-azoniatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Structure
SMILES: C[C@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)[O-]
InChI: InChI=1S/C16H23NO7/c1-9-13(18)24-11-5-7-17(22)6-4-10(12(11)17)8-23-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-,17?/m0/s1
InChIKey: LHVAZUAALQTANZ-ANYXPJNNSA-N
Reference
PubChem CID: 21586627
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Crotalaria | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
| None | Crotalaria | Fabaceae | Fabales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 341.36000000000007
TPSA？: 116.12
MolLogP？: -0.37999999999999934
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Heterodera schachtii | Heterodera schachtii | MIC50 | 700.0 | ug.mL-1 | 10.1002/ps.1764 |
| Heterodera schachtii | Heterodera schachtii | MIC50 | 37100.0 | ug.mL-1 | 10.1002/ps.1764 |
| Heterodera schachtii | Heterodera schachtii | MIC50 | nan | None | 10.1002/ps.1764 |
| Homo sapiens | A204 | IC50 | 721.0 | ug.mL-1 | 10.1021/jm00403a008 |
| Homo sapiens | A204 | IC50 | 721.0 | ug.mL-1 | 10.1021/np50058a005 |
| Meloidogyne incognita | Meloidogyne incognita | Activity | 7.0 | % | 10.1002/ps.1764 |
| Meloidogyne incognita | Meloidogyne incognita | Activity | 16.0 | % | 10.1002/ps.1764 |
| Meloidogyne incognita | Meloidogyne incognita | MIC50 | nan | None | 10.1002/ps.1764 |
| Meloidogyne incognita | Meloidogyne incognita | Repellency | 51.0 | % | 10.1002/ps.1764 |
| Meloidogyne incognita | Meloidogyne incognita | Repellency | 52.0 | % | 10.1002/ps.1764 |
| Meloidogyne incognita | Meloidogyne incognita | Repellency | 54.0 | % | 10.1002/ps.1764 |
| Meloidogyne incognita | Meloidogyne incognita | Repellency | 56.0 | % | 10.1002/ps.1764 |
| Phasmarhabditis hermaphrodita | Phasmarhabditis hermaphrodita | MIC50 | 13700.0 | ug.mL-1 | 10.1002/ps.1764 |
| Phasmarhabditis hermaphrodita | Phasmarhabditis hermaphrodita | MIC50 | 17500.0 | ug.mL-1 | 10.1002/ps.1764 |
| Phasmarhabditis hermaphrodita | Phasmarhabditis hermaphrodita | MIC50 | nan | None | 10.1002/ps.1764 |
| Pratylenchus penetrans | Pratylenchus penetrans | MIC50 | nan | None | 10.1002/ps.1764 |
| Rhabditis sp. | Rhabditis sp. | MIC50 | 21200.0 | ug.mL-1 | 10.1002/ps.1764 |
| Rhabditis sp. | Rhabditis sp. | MIC50 | nan | None | 10.1002/ps.1764 |
| Rhabditis sp. | Rhabditis sp. | Repellency | 89.0 | % | 10.1002/ps.1764 |
| Rhabditis sp. | Rhabditis sp. | Repellency | 90.0 | % | 10.1002/ps.1764 |
| Rhabditis sp. | Rhabditis sp. | Repellency | 95.0 | % | 10.1002/ps.1764 |
| Rhabditis sp. | Rhabditis sp. | Repellency | 100.0 | % | 10.1002/ps.1764 |
| None | No relevant target | Stability | nan | % | 10.1002/ps.1764 |