[15-(1-Aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | 6eb86fc9-22df-4749-b47a-2ac22f476d65 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | [15-(1-aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52N2O5/c1-20(36)30-28(42-32(39)23-17-26(40-8)31(38)27(18-23)41-9)19-35(5)25-12-11-24-21(16-22(25)14-15-34(30,35)4)10-13-29(37(6)7)33(24,2)3/h14,16-18,20,24-25,28-30,38H,10-13,15,19,36H2,1-9H3 |
| InChI Key | HGEURJWODKLRBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52N2O5 |
| Molecular Weight | 580.80 g/mol |
| Exact Mass | 580.38762276 g/mol |
| Topological Polar Surface Area (TPSA) | 94.30 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of [15-(1-Aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ca6304a0-8753-11ee-b960-1f6a11428ef5.jpg "2D Structure of [15-(1-Aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] 4-hydroxy-3,5-dimethoxybenzoate")
| 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 | 99.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.04% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.25% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.68% | 98.95% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.03% | 96.21% |
| CHEMBL204 | P00734 | Thrombin | 88.71% | 96.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.56% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.30% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.06% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.97% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.49% | 96.43% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.68% | 98.75% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 83.22% | 96.76% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.15% | 92.62% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.95% | 89.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.14% | 90.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.04% | 93.33% |
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 | 163033653 |
| LOTUS | LTS0055271 |
| wikiData | Q105027708 |