Secofumigaclavine B
AlkaPlorer ID: AK000531
Synonym: None
IUPAC Name: [(1R,2S,4aR,10bS)-7-(2,2-dimethylbut-3-enoylamino)-2,4-dimethyl-6-oxo-1,2,3,4a,5,10b-hexahydrobenzo[f]quinolin-1-yl] acetate
Structure
SMILES: C[C@H]1CN([C@@H]2CC(=O)C3=C([C@@H]2[C@@H]1OC(=O)C)C=CC=C3NC(=O)C(C)(C)C=C)C
InChI: InChI=1S/C23H30N2O4/c1-7-23(4,5)22(28)24-16-10-8-9-15-19(16)18(27)11-17-20(15)21(29-14(3)26)13(2)12-25(17)6/h7-10,13,17,20-21H,1,11-12H2,2-6H3,(H,24,28)/t13-,17+,20-,21+/m0/s1
InChIKey: MWVVLTNREKOZFJ-SNLNFDIBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aspergillus fumigatus | Aspergillus | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 398.50300000000016
TPSA？: 75.71000000000001
MolLogP？: 3.3891000000000027
Number of H-Donors: 1
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | RAW264.7 | Activity | nan | None | 10.1016/j.ejmech.2021.113731 |
| Mus musculus | RAW264.7 | IC50 | 3480.0 | nM | 10.1016/j.ejmech.2021.113731 |
| Mus musculus | RAW264.7 | Inhibition | 68.2 | % | 10.1016/j.ejmech.2021.113731 |
| Mus musculus | RAW264.7 | Inhibition | 84.05 | % | 10.1016/j.ejmech.2021.113731 |
| Mus musculus | Toll-like receptor 4 | Activity | nan | None | 10.1016/j.ejmech.2021.113731 |
| None | Unchecked | Activity | nan | None | 10.1016/j.ejmech.2021.113731 |
| None | Unchecked | Inhibition | nan | % | 10.1016/j.ejmech.2021.113731 |
| None | Unchecked | Ka | 372.7 | /M/s | 10.1016/j.ejmech.2021.113731 |
| None | Unchecked | Kd | 14500.0 | nM | 10.1016/j.ejmech.2021.113731 |
| None | Unchecked | Kdiss | 0.005404 | /s | 10.1016/j.ejmech.2021.113731 |