[19,21,24-Triacetyloxy-25-hydroxy-3,14,25-trimethyl-22-(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
| Internal ID | 5d52f61c-0ef3-4eb5-8c6a-85fbccf40ef0 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [19,21,24-triacetyloxy-25-hydroxy-3,14,25-trimethyl-22-(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H56N2O19/c1-21(2)38(53)60-20-45-36(62-25(7)50)32(64-39(54)22(3)4)31-34(61-24(6)49)46(45)44(10,58)35(33(37(45)63-26(8)51)65-41(56)27-14-15-30(52)48(11)18-27)66-40(55)23(5)17-29-28(13-12-16-47-29)42(57)59-19-43(31,9)67-46/h12-16,18,21-23,31-37,58H,17,19-20H2,1-11H3 |
| InChI Key | LRZMHCHCAQHLOZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H56N2O19 |
| Molecular Weight | 940.90 g/mol |
| Exact Mass | 940.34772756 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [19,21,24-Triacetyloxy-25-hydroxy-3,14,25-trimethyl-22-(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7e34d540-8651-11ee-8420-d9122a0ab122.jpg "2D Structure of [19,21,24-Triacetyloxy-25-hydroxy-3,14,25-trimethyl-22-(2-methylpropanoyloxy)-20-(2-methylpropanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate")
| 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 | 99.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.99% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.81% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.54% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.79% | 95.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.81% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.08% | 82.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.83% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.46% | 93.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.28% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.99% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.39% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.51% | 93.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 88.30% | 93.04% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.95% | 94.42% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 86.12% | 89.92% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.00% | 81.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.72% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.57% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.54% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.96% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.81% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.61% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.82% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.81% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.50% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 82.03% | 97.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.85% | 96.67% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.64% | 87.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.23% | 96.47% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.08% | 100.00% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.71% | 91.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.52% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.03% | 92.62% |
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.
| Semialarium mexicanum |
| PubChem | 162884751 |
| LOTUS | LTS0239271 |
| wikiData | Q105156429 |