[(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] furan-3-carboxylate
| Internal ID | 17685eb7-89d9-41eb-8d32-2cdf519acfd3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] furan-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H45NO19/c1-17-23-9-11-40-13-24(23)33(47)53-15-35(6)25-27(57-32(46)22-10-12-51-14-22)31(56-21(5)44)38(16-52-18(2)41)30(55-20(4)43)26(45)29(58-34(48)36(17,7)49)37(8,50)39(38,59-35)28(25)54-19(3)42/h9-14,17,25-31,45,49-50H,15-16H2,1-8H3/t17?,25?,26?,27?,28?,29?,30?,31?,35?,36?,37-,38?,39?/m0/s1 |
| InChI Key | WNZBIKRVDTUMHY-XZORSWNASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H45NO19 |
| Molecular Weight | 831.80 g/mol |
| Exact Mass | 831.25857821 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] furan-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/07/a3be3270-251f-11ee-b2c0-2f18ce04c129.jpg "2D Structure of [(25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-14,18,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] furan-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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.78% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.47% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.24% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.12% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.04% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.42% | 97.79% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.64% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.27% | 99.23% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 91.13% | 92.51% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.81% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.80% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.70% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.73% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.49% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.78% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.73% | 89.34% |
| CHEMBL5028 | O14672 | ADAM10 | 85.77% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.99% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.92% | 93.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.43% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.73% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.88% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.95% | 87.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.81% | 93.10% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.77% | 83.00% |
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.
| Daphne odora |
| Tripterygium wilfordii |