[6-Benzamido-15-[1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate
| Internal ID | 581df38f-6a6f-45ac-b155-e619a635b53a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Buxus alkaloids |
| IUPAC Name | [6-benzamido-15-[1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate |
| SMILES (Canonical) | CC(C1C(CC2(C1(CC=C3C2CCC4C(C(C=CC4(C3)O)NC(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C |
| SMILES (Isomeric) | CC(C1C(CC2(C1(CC=C3C2CCC4C(C(C=CC4(C3)O)NC(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C |
| InChI | InChI=1S/C35H50N2O5/c1-22(37(6)7)30-27(42-23(2)39)20-34(5)26-13-14-28-32(3,21-38)29(36-31(40)24-11-9-8-10-12-24)16-18-35(28,41)19-25(26)15-17-33(30,34)4/h8-12,15-16,18,22,26-30,38,41H,13-14,17,19-21H2,1-7H3,(H,36,40) |
| InChI Key | SQULXMOMDPJQNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50N2O5 |
| Molecular Weight | 578.80 g/mol |
| Exact Mass | 578.37197270 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [6-Benzamido-15-[1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-dienyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2fa68320-873c-11ee-8ced-4b66bdeebcb6.jpg "2D Structure of [6-Benzamido-15-[1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadeca-1(18),4-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.80% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.23% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.45% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.06% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 87.96% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.86% | 93.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.63% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.59% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.92% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.42% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.34% | 91.07% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.22% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.85% | 91.19% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.29% | 91.49% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.21% | 94.08% |
| CHEMBL268 | P43235 | Cathepsin K | 84.17% | 96.85% |
| CHEMBL224 | P28223 | Serotonin 2a (5-HT2a) receptor | 83.85% | 91.43% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 83.68% | 91.65% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.60% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.12% | 97.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.93% | 89.67% |
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 | 76011077 |
| LOTUS | LTS0163591 |
| wikiData | Q105258591 |