methyl (2R)-2-[(1S,5R,6S,7S,11S,13R,17R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate
| Internal ID | 314f3c58-f742-44aa-bc83-7b7fad4a8625 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | methyl (2R)-2-[(1S,5R,6S,7S,11S,13R,17R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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)29-14)10(2)18(25)27-4/h5,10-12,14,16-17,24H,6-8H2,1-4H3/t10-,11+,12-,14-,16-,17-,20+,21-/m1/s1 |
| InChI Key | HUYSJYHAQVRRHA-GDHKNGCNSA-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 (2R)-2-[(1S,5R,6S,7S,11S,13R,17R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/df198480-85cc-11ee-9ce4-f36bc195a776.jpg "2D Structure of methyl (2R)-2-[(1S,5R,6S,7S,11S,13R,17R)-7-hydroxy-6,10-dimethyl-4,8,15-trioxo-3,14-dioxatetracyclo[11.4.0.01,5.06,11]heptadec-9-en-17-yl]propanoate")
| 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 | 97.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.06% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.07% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.96% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.66% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.52% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.99% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.50% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.10% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.39% | 97.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.14% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.78% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.99% | 96.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.95% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.30% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.83% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.07% | 97.50% |
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 | 163104336 |
| LOTUS | LTS0026969 |
| wikiData | Q105034139 |