[6-Benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate
| Internal ID | 1fea20f3-2dee-44d5-b8d7-761427af0e1b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | [6-benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C=O)NC(=O)C5=CC=CC=C5)C)C)OC(=O)C)NC |
| SMILES (Isomeric) | CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C=O)NC(=O)C5=CC=CC=C5)C)C)OC(=O)C)NC |
| InChI | InChI=1S/C34H46N2O4/c1-21(35-6)30-28(40-22(2)38)19-34(5)27-14-13-26-24(18-25(27)16-17-33(30,34)4)12-15-29(32(26,3)20-37)36-31(39)23-10-8-7-9-11-23/h7-11,16,18,20-21,26-30,35H,12-15,17,19H2,1-6H3,(H,36,39) |
| InChI Key | SDNUQXYEIKHCSC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46N2O4 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.34575795 g/mol |
| Topological Polar Surface Area (TPSA) | 84.50 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [6-Benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cace14e0-8581-11ee-b803-899a7bad9ec0.jpg "2D Structure of [6-Benzamido-7-formyl-7,12,16-trimethyl-15-[1-(methylamino)ethyl]-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dienyl] 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.33% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.14% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.48% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.51% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 91.05% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.78% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.31% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.85% | 98.95% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.56% | 94.23% |
| CHEMBL268 | P43235 | Cathepsin K | 88.48% | 96.85% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.85% | 89.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.46% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.37% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.43% | 89.44% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.94% | 97.14% |
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 balearica |
| PubChem | 85261623 |
| LOTUS | LTS0074563 |
| wikiData | Q104888809 |