[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate
| Internal ID | afea6065-880e-48c7-bbba-6e0b5e171730 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CCC4C(C(CCC4(C3)O)N(C)C(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]4[C@]([C@H](CC[C@]4(C3)O)N(C)C(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C |
| InChI | InChI=1S/C36H54N2O5/c1-23(37(6)7)31-28(43-24(2)40)21-35(5)27-14-15-29-33(3,22-39)30(38(8)32(41)25-12-10-9-11-13-25)17-19-36(29,42)20-26(27)16-18-34(31,35)4/h9-13,16,23,27-31,39,42H,14-15,17-22H2,1-8H3/t23-,27+,28+,29-,30-,31-,33-,34+,35-,36+/m0/s1 |
| InChI Key | VYBKKMOWMQANMV-RBODEHBJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H54N2O5 |
| Molecular Weight | 594.80 g/mol |
| Exact Mass | 594.40327283 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c043e700-859d-11ee-a2eb-bd7406f9577a.jpg "2D Structure of [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate")
| 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 | 98.00% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 97.72% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.13% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 96.30% | 94.23% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 95.93% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.40% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.04% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.38% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 87.67% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.42% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.26% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.95% | 94.97% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.48% | 89.44% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.87% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.63% | 92.97% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.16% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.61% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.88% | 91.19% |
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 natalensis |
| PubChem | 162845427 |
| LOTUS | LTS0098546 |
| wikiData | Q105298872 |