Yemenine A
AlkaPlorer ID: AK009354
Synonym: None
IUPAC Name: [(1R,13S,15R,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
Structure
SMILES: CC(=O)O[C@H]1C=C[C@]23C4=CC5=C(C=C4CN(C[C@@H]2O)[C@H]3C1)OCO5
InChI: InChI=1S/C18H19NO5/c1-10(20)24-12-2-3-18-13-6-15-14(22-9-23-15)4-11(13)7-19(8-17(18)21)16(18)5-12/h2-4,6,12,16-17,21H,5,7-9H2,1H3/t12-,16-,17-,18+/m0/s1
InChIKey: NWAYYOQRSAEORM-GYIHYUDTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Crinum yemense | Crinum | Amaryllidaceae | Asparagales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 329.3520000000001
TPSA？: 68.23
MolLogP？: 1.1033999999999995
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | Activity | 51.0 | % | 10.1021/np030529k |
| None | ADMET | Activity | 66.6 | % | 10.1021/np030529k |
| None | ADMET | Activity | 80.1 | % | 10.1021/np030529k |
| None | ADMET | Activity | 100.6 | % | 10.1021/np030529k |
| None | ADMET | Activity | 110.5 | % | 10.1021/np030529k |
| None | Macrophage | IC50 | 4900.0 | nM | 10.1021/np030529k |
| None | Macrophage | Inhibition | 10.4 | % | 10.1021/np030529k |
| None | Macrophage | Inhibition | 38.1 | % | 10.1021/np030529k |
| None | Macrophage | Inhibition | 69.0 | % | 10.1021/np030529k |
| None | Macrophage | Inhibition | 93.0 | % | 10.1021/np030529k |
| None | Macrophage | Inhibition | 98.5 | % | 10.1021/np030529k |