[19,22,24-Triacetyloxy-18,25-dihydroxy-20-(hydroxymethyl)-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-21-yl] 2-acetyloxy-2-methylpropanoate
| Internal ID | ed7c9a99-7113-461e-8235-103726da84d2 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [19,22,24-triacetyloxy-18,25-dihydroxy-20-(hydroxymethyl)-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-21-yl] 2-acetyloxy-2-methylpropanoate |
| 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)C)OC(=O)C(C)(C)OC(=O)C)CO)OC(=O)C)O)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)C)OC(=O)C(C)(C)OC(=O)C)CO)OC(=O)C)O)C |
| InChI | InChI=1S/C38H49NO18/c1-16-17(2)31(46)54-28-25(45)29(53-20(5)43)37(14-40)30(55-33(48)34(7,8)56-21(6)44)26(51-18(3)41)23-27(52-19(4)42)38(37,36(28,10)49)57-35(23,9)15-50-32(47)22-12-11-13-39-24(16)22/h11-13,16-17,23,25-30,40,45,49H,14-15H2,1-10H3 |
| InChI Key | VIWDKWVPCGPPLP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H49NO18 |
| Molecular Weight | 807.80 g/mol |
| Exact Mass | 807.29496371 g/mol |
| Topological Polar Surface Area (TPSA) | 267.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [19,22,24-Triacetyloxy-18,25-dihydroxy-20-(hydroxymethyl)-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-21-yl] 2-acetyloxy-2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/0c74d2a0-8723-11ee-b681-4dc2708d894e.jpg "2D Structure of [19,22,24-Triacetyloxy-18,25-dihydroxy-20-(hydroxymethyl)-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-21-yl] 2-acetyloxy-2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.16% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.01% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.43% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.82% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.83% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.61% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.98% | 92.51% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.08% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.08% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.47% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.71% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.70% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.47% | 96.77% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.34% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.57% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.91% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.78% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.76% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.10% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.57% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.49% | 98.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.24% | 96.67% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.15% | 96.39% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.46% | 100.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.12% | 81.11% |
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 | 101258261 |
| LOTUS | LTS0230442 |
| wikiData | Q104247175 |