[(1S,3S,13S,17S,18S,19S,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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 | ebcc70a8-8213-4c21-81f8-5ffc1b481fa2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(1S,3S,13S,17S,18S,19S,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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/c1-12-21(2)39(54)60-20-45-37(63-26(7)51)33(61-24(5)49)32-35(62-25(6)50)46(45)44(10,58)36(34(38(45)64-27(8)52)65-41(56)28-13-14-31(53)48(11)18-28)66-40(55)23(4)22(3)29-15-16-47-17-30(29)42(57)59-19-43(32,9)67-46/h13-18,21-23,32-38,58H,12,19-20H2,1-11H3/t21?,22-,23?,32?,33+,34+,35+,36-,37+,38+,43+,44-,45-,46-/m0/s1 |
| InChI Key | MECDTIYWPHEDGE-MVPVDCBASA-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 | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,13S,17S,18S,19S,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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/cdbe5030-857b-11ee-9e5d-7d00e2d9b46d.jpg "2D Structure of [(1S,3S,13S,17S,18S,19S,20S,21S,22R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-(2-methylbutanoyloxymethyl)-6,15-dioxo-2,5,16-trioxa-9-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.72% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.95% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.66% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.94% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.42% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.06% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.91% | 95.89% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 90.87% | 89.92% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.48% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.62% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.20% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.87% | 82.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.85% | 96.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.27% | 95.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.06% | 91.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.32% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.43% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.42% | 81.11% |
| CHEMBL5028 | O14672 | ADAM10 | 83.86% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.50% | 98.75% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.01% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.94% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.91% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.02% | 91.07% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.93% | 93.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.40% | 89.50% |
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 | 101683254 |
| LOTUS | LTS0093750 |
| wikiData | Q105162124 |