methyl 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetate
| Internal ID | 11d081f2-91bb-4050-a889-3ab7dff9312f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetate |
| SMILES (Canonical) | CC1C(C23COC(=O)C2C4(C(CC3OC1=O)C(=CC(=O)C4O)C)C)CC(=O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@@H]([C@@]23COC(=O)[C@@H]2[C@@]4([C@@H](C[C@H]3OC1=O)C(=CC(=O)[C@H]4O)C)C)CC(=O)OC |
| InChI | InChI=1S/C21H26O8/c1-9-5-13(22)17(24)20(3)11(9)6-14-21(8-28-19(26)16(20)21)12(7-15(23)27-4)10(2)18(25)29-14/h5,10-12,14,16-17,24H,6-8H2,1-4H3/t10-,11+,12+,14-,16-,17-,20+,21-/m1/s1 |
| InChI Key | ZJNSIEYWGJEPNH-LUFZCZFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O8 |
| Molecular Weight | 406.40 g/mol |
| Exact Mass | 406.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a81eebb0-862a-11ee-ae25-e55f4c6bc4af.jpg "2D Structure of methyl 2-[(1S,5R,6S,7S,11S,13R,16R,17S)-7-hydroxy-6,10,16-trimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.42% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.97% | 96.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.88% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.04% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.94% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.14% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.81% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.36% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.89% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.60% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.15% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.74% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.39% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.71% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
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.
| Ailanthus altissima |
| PubChem | 15385467 |
| LOTUS | LTS0105650 |
| wikiData | Q105377998 |