(1R,12R,13S,16S,18R)-1,13,17,17-tetramethyl-2-azapentacyclo[10.8.0.0²,¹⁰.0³,⁸.0¹³,¹⁸]icosa-3,5,7,9-tetraen-16-yl acetate
AlkaPlorer ID: AK039788
Synonym: None
IUPAC Name: [(1R,12R,13S,16S,18R)-1,13,17,17-tetramethyl-2-azapentacyclo[10.8.0.02,10.03,8.013,18]icosa-3,5,7,9-tetraen-16-yl] acetate
Structure
SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC4=CC5=CC=CC=C5N4[C@]3(C)CC[C@H]2C1(C)C
InChI: InChI=1S/C25H33NO2/c1-16(27)28-22-11-12-24(4)20(23(22,2)3)10-13-25(5)21(24)15-18-14-17-8-6-7-9-19(17)26(18)25/h6-9,14,20-22H,10-13,15H2,1-5H3/t20-,21+,22-,24-,25+/m0/s1
InChIKey: DRMMGUOJBQDCMO-LJDQNPOQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Greenwayodendron suaveolens | Greenwayodendron | Annonaceae | Magnoliales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 379.5440000000002
TPSA？: 31.23
MolLogP？: 5.696800000000006
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MRC5 | Activity | nan | None | 10.1016/j.bmcl.2010.04.145 |
| Oryctolagus cuniculus | 6-phosphofructokinase, muscle type | Inhibition | 16.0 | % | 10.1016/j.bmcl.2010.04.145 |
| Oryctolagus cuniculus | Fructose-bisphosphate aldolase A | IC50 | 150000.0 | nM | 10.1016/j.bmcl.2010.04.145 |
| Oryctolagus cuniculus | Glyceraldehyde-3-phosphate dehydrogenase | IC50 | 2050000.0 | nM | 10.1016/j.bmcl.2010.04.145 |
| Trypanosoma brucei | 6-phospho-1-fructokinase | IC50 | 170000.0 | nM | 10.1016/j.bmcl.2010.04.145 |
| Trypanosoma brucei brucei | Trypanosoma brucei brucei | ED50 | nan | None | 10.1016/j.bmcl.2010.04.145 |
| None | Unchecked | IC50 | 500.0 | nM | 10.1016/j.bmcl.2010.04.145 |
| None | Unchecked | IC50 | 110000.0 | nM | 10.1016/j.bmcl.2010.04.145 |