[18,19,24-Triacetyloxy-21-(2-acetyloxy-2-methylpropanoyl)oxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyl)oxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl pyridine-3-carboxylate
| Internal ID | e8fa2e1a-3f97-47c2-90b8-14d158d6d9c5 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [18,19,24-triacetyloxy-21-(2-acetyloxy-2-methylpropanoyl)oxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyl)oxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl 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)C)OC(=O)C6=C(C(=C(C=C6)OC)OC)OC)OC(=O)C(C)(C)OC(=O)C)COC(=O)C7=CN=CC=C7)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C6=C(C(=C(C=C6)OC)OC)OC)OC(=O)C(C)(C)OC(=O)C)COC(=O)C7=CN=CC=C7)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C54H62N2O23/c1-25-26(2)45(61)76-42-40(72-27(3)57)44(74-29(5)59)53(24-71-46(62)31-16-14-20-55-22-31)43(77-49(65)50(7,8)78-30(6)60)39(75-48(64)33-18-19-34(67-11)38(69-13)37(33)68-12)35-41(73-28(4)58)54(53,52(42,10)66)79-51(35,9)23-70-47(63)32-17-15-21-56-36(25)32/h14-22,25-26,35,39-44,66H,23-24H2,1-13H3 |
| InChI Key | AFJODGVFFQTKRS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H62N2O23 |
| Molecular Weight | 1107.10 g/mol |
| Exact Mass | 1106.37433623 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [18,19,24-Triacetyloxy-21-(2-acetyloxy-2-methylpropanoyl)oxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyl)oxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl pyridine-3-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d8f60a20-8781-11ee-9b19-d11a709352c3.jpg "2D Structure of [18,19,24-Triacetyloxy-21-(2-acetyloxy-2-methylpropanoyl)oxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(2,3,4-trimethoxybenzoyl)oxy-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl 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 | 99.62% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.89% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.53% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.31% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.75% | 97.79% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.83% | 98.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.61% | 89.34% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 92.22% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.78% | 99.23% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.79% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.23% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.42% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.97% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.52% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.35% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.26% | 82.69% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.16% | 97.33% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.03% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.72% | 97.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.93% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.29% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.71% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.28% | 96.67% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.26% | 92.95% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 83.10% | 93.85% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.83% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.22% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.89% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.73% | 95.78% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 81.32% | 92.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.64% | 90.00% |
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.
| Catha edulis |
| PubChem | 163103343 |
| LOTUS | LTS0105729 |
| wikiData | Q104247177 |