N-[(1S)-1-[(6S,8S,11R,12S,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide
| Internal ID | 79aa5957-b2b0-4946-b7ad-2098bf88a5be |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | N-[(1S)-1-[(6S,8S,11R,12S,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide |
| SMILES (Canonical) | CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)NC)C)C)NC(=O)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]4C(=C3)CC[C@@H](C4(C)C)NC)C)C)NC(=O)C |
| InChI | InChI=1S/C27H44N2O/c1-17(29-18(2)30)21-13-15-27(6)23-10-9-22-19(8-11-24(28-7)25(22,3)4)16-20(23)12-14-26(21,27)5/h12,16-17,21-24,28H,8-11,13-15H2,1-7H3,(H,29,30)/t17-,21+,22-,23+,24-,26+,27-/m0/s1 |
| InChI Key | PKXJWGJRRLLOMM-LCQYJTQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44N2O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.345364031 g/mol |
| Topological Polar Surface Area (TPSA) | 41.10 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of N-[(1S)-1-[(6S,8S,11R,12S,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/ac960200-85b7-11ee-8ad9-67a39b3d1546.jpg "2D Structure of N-[(1S)-1-[(6S,8S,11R,12S,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]ethyl]acetamide")
| 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 | 96.70% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.73% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.90% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.22% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.66% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 84.54% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.51% | 97.25% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.26% | 89.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.11% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.09% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.46% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.41% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.05% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.72% | 91.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
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 | 162848879 |
| LOTUS | LTS0022580 |
| wikiData | Q105210746 |