[(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-22,25-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-20-yl]methyl acetate
| Internal ID | 5c394279-7f6a-47f7-852f-2327be2d9b62 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-22,25-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-20-yl]methyl acetate |
| 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)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1C(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)C)O)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| InChI | InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-29-26(49-18(4)39)30(52-21(7)42)35(14-47-17(3)38)28(51-20(6)41)25(43)23-27(50-19(5)40)36(35,34(29,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3/t15?,16?,23-,25+,26+,27-,28-,29+,30+,33+,34+,35-,36+/m1/s1 |
| InChI Key | NLOQRURWORDOGK-FFSUENBLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H45NO17 |
| Molecular Weight | 763.70 g/mol |
| Exact Mass | 763.26874897 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-22,25-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-20-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/16e81620-8743-11ee-bfce-8dc9ece970e6.jpg "2D Structure of [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-22,25-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-20-yl]methyl acetate")
| 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 | 98.40% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.55% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.61% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.37% | 91.49% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.32% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.42% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.12% | 96.77% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 90.99% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.93% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.65% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.30% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.16% | 95.56% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.02% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.26% | 93.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.74% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.95% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.82% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.00% | 97.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.28% | 94.42% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.34% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.23% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.92% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.23% | 98.75% |
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.
| There are no matching plants. |
| PubChem | 100953274 |
| LOTUS | LTS0083677 |
| wikiData | Q105181485 |