[(1R,3R,13R,14S,17R,18R,19R,20S,21S,22S,23S,24R,25S)-18,20,21,22,24-pentaacetyloxy-25-hydroxy-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] benzoate
| Internal ID | df28059b-ee05-4d46-a107-ef39f5e6b50d |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1R,3R,13R,14S,17R,18R,19R,20S,21S,22S,23S,24R,25S)-18,20,21,22,24-pentaacetyloxy-25-hydroxy-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] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H47NO18/c1-19-20(2)36(49)58-33-31(55-22(4)45)35(59-37(50)26-14-11-10-12-15-26)41(60-25(7)48)34(57-24(6)47)30(54-21(3)44)28-32(56-23(5)46)42(41,40(33,9)52)61-39(28,8)18-53-38(51)27-16-13-17-43-29(19)27/h10-17,19-20,28,30-35,52H,18H2,1-9H3/t19-,20+,28+,30+,31-,32-,33-,34+,35-,39+,40+,41+,42-/m1/s1 |
| InChI Key | QKYBRGZKUCNKBP-VGIZJDJLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H47NO18 |
| Molecular Weight | 853.80 g/mol |
| Exact Mass | 853.27931365 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(1R,3R,13R,14S,17R,18R,19R,20S,21S,22S,23S,24R,25S)-18,20,21,22,24-pentaacetyloxy-25-hydroxy-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] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e0b1fb90-8534-11ee-a8b8-33d001dc5d71.jpg "2D Structure of [(1R,3R,13R,14S,17R,18R,19R,20S,21S,22S,23S,24R,25S)-18,20,21,22,24-pentaacetyloxy-25-hydroxy-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] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.39% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.75% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.65% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.00% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.32% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.02% | 94.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.99% | 87.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.40% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.05% | 83.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.01% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.71% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.66% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.90% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.98% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.43% | 93.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.87% | 94.42% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.24% | 97.25% |
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 laxiflorus |
| PubChem | 162953251 |
| LOTUS | LTS0204908 |
| wikiData | Q105223400 |