methyl (1R,4R,8S,10S,11S,14S)-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
| Internal ID | 0c9274b7-7168-43d0-800c-60bffd7496a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl (1R,4R,8S,10S,11S,14S)-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| SMILES (Canonical) | CC(C1C2C3(C=CC4C3C(O2)OC=C4C(=O)OC)OC1=O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@H]2[C@]3(C=C[C@@H]4[C@@H]3[C@H](O2)OC=C4C(=O)OC)OC1=O)O |
| InChI | InChI=1S/C15H16O7/c1-6(16)9-11-15(22-13(9)18)4-3-7-8(12(17)19-2)5-20-14(21-11)10(7)15/h3-7,9-11,14,16H,1-2H3/t6-,7-,9-,10+,11-,14-,15+/m0/s1 |
| InChI Key | RMYLCIMGXGYTTK-KAONGSFFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H16O7 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of methyl (1R,4R,8S,10S,11S,14S)-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/172d7d70-8436-11ee-96c9-e13fc38663ff.jpg "2D Structure of methyl (1R,4R,8S,10S,11S,14S)-11-[(1S)-1-hydroxyethyl]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate")
| 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 | 97.27% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.26% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.45% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.47% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.71% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.46% | 83.82% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.08% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.48% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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.
| Allamanda cathartica |
| PubChem | 162970955 |
| LOTUS | LTS0144492 |
| wikiData | Q105241156 |