N-[15-[1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide
| Internal ID | f46f08de-57ea-484b-a532-050ba9f22300 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | N-[15-[1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52N2O2/c1-10-20(2)27(34)32-26-15-18-31(35)19-22-13-16-29(6)23(21(3)33(8)9)14-17-30(29,7)24(22)11-12-25(31)28(26,4)5/h10,13,21,23-26,35H,11-12,14-19H2,1-9H3,(H,32,34) |
| InChI Key | NYZKFMALHZMJAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52N2O2 |
| Molecular Weight | 484.80 g/mol |
| Exact Mass | 484.40287891 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of N-[15-[1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/60e2b730-8453-11ee-85e0-b3a1898f0174.jpg "2D Structure of N-[15-[1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]-2-methylbut-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.15% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.95% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.20% | 85.30% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.88% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.69% | 91.19% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.46% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.37% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.94% | 95.69% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.70% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.36% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.98% | 94.33% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.82% | 85.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.54% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.30% | 92.88% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.70% | 91.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.60% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.10% | 90.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Buxus sempervirens |
| PubChem | 85148418 |
| LOTUS | LTS0088677 |
| wikiData | Q104888928 |