(2S,3S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide
| Internal ID | c7d975da-1163-4527-b621-bdc60a2c7b0d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | (2S,3S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC1CCC2=CC3=CCC4(C(CCC4(C3CCC2C1(C)CO)C)C(C)N(C)C)C)O |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N[C@H]1CCC2=CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2[C@]1(C)CO)C)[C@@H](C)N(C)C)C)O |
| InChI | InChI=1S/C32H54N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h14,18,20-21,24-28,35-36H,9-13,15-17,19H2,1-8H3,(H,33,37)/t20-,21+,24+,25+,26+,27-,28-,30-,31+,32-/m0/s1 |
| InChI Key | OGGNNGIHZJAPJR-HTIOLODUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54N2O3 |
| Molecular Weight | 514.80 g/mol |
| Exact Mass | 514.41344359 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/8b7f9eb0-8554-11ee-87a1-9f026ae1ca3b.jpg "2D Structure of (2S,3S)-N-[(6S,7S,8R,11R,12S,15S,16R)-15-[(1R)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-6-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]-2-hydroxy-3-methylpentanamide")
| 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 | 98.55% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.83% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.31% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.12% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL268 | P43235 | Cathepsin K | 89.85% | 96.85% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.51% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.29% | 90.71% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.75% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.22% | 97.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.34% | 98.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.17% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.93% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.69% | 85.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.65% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.09% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.61% | 100.00% |
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 papillosa |
| PubChem | 162963912 |
| LOTUS | LTS0166186 |
| wikiData | Q105191590 |