[(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate
| Internal ID | a1ca3c88-b8f2-4475-857a-a3cfe46b6bff |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C7=CN=CC=C7)O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C7=CN=CC=C7)O)C |
| InChI | InChI=1S/C45H48N2O17/c1-22-23(2)38(52)62-35-32(51)36(63-40(54)28-15-11-17-46-19-28)44(21-57-24(3)48)37(60-26(5)50)33(59-25(4)49)30-34(61-39(53)27-13-9-8-10-14-27)45(44,43(35,7)56)64-42(30,6)20-58-41(55)29-16-12-18-47-31(22)29/h8-19,22-23,30,32-37,51,56H,20-21H2,1-7H3/t22-,23+,30-,32+,33-,34-,35+,36+,37-,42+,43+,44+,45+/m1/s1 |
| InChI Key | VPHAQFZCRNMBDW-PGUOSFTDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H48N2O17 |
| Molecular Weight | 888.90 g/mol |
| Exact Mass | 888.29529807 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c6596ee0-858d-11ee-a776-99ea870697b3.jpg "2D Structure of [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22-diacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] pyridine-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.68% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.06% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.86% | 81.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.83% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.89% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.30% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.65% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.60% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.50% | 94.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.84% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.79% | 91.07% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.63% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 87.15% | 97.50% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 87.01% | 96.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.94% | 97.79% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.75% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.50% | 83.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.00% | 96.77% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.34% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.67% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.67% | 93.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.56% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.30% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.64% | 96.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.47% | 90.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.22% | 94.62% |
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.
| Euonymus japonicus |
| PubChem | 162884957 |
| LOTUS | LTS0084213 |
| wikiData | Q105290786 |