[(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl benzoate
| Internal ID | 3a0a8df4-585d-4b69-bbff-a82655849982 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | [(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl benzoate |
| SMILES (Canonical) | CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)COC(=O)C5=CC=CC=C5)NC)C)C)N(C)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]([C@@]4(C)COC(=O)C5=CC=CC=C5)NC)C)C)N(C)C |
| InChI | InChI=1S/C34H50N2O2/c1-23(36(6)7)27-18-20-34(4)29-15-14-28-25(21-26(29)17-19-33(27,34)3)13-16-30(35-5)32(28,2)22-38-31(37)24-11-9-8-10-12-24/h8-12,17,21,23,27-30,35H,13-16,18-20,22H2,1-7H3/t23-,27+,28+,29+,30-,32-,33+,34-/m0/s1 |
| InChI Key | RSVYNBKMYRAROU-RHFQGWMVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H50N2O2 |
| Molecular Weight | 518.80 g/mol |
| Exact Mass | 518.38722884 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of [(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e2cef5e0-8710-11ee-9b8a-e1e63959ecb2.jpg "2D Structure of [(6S,7S,8R,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-6-(methylamino)-7-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl]methyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.81% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.91% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 92.70% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.26% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.16% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.21% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.33% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.01% | 99.23% |
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 hildebrandtii |
| PubChem | 101533041 |
| LOTUS | LTS0015908 |
| wikiData | Q105244909 |