Methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate
| Internal ID | 8de31a36-d77c-4986-9a63-e877df2c330b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O7/c1-3-6-10-15(22-11(6)16)5-4-7-8(12(17)19-2)13(18)21-14(20-10)9(7)15/h3-5,7-10,13-14,18H,1-2H3/b6-3+/t7-,8-,9-,10+,13+,14+,15+/m0/s1 |
| InChI Key | UEOKCUGZTJHPBW-FNIPEDCFSA-N |
| Popularity | 4 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 |
| 51820-82-7 |
| Methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate |
| NSC 251690 |
| CHEMBL519742 |
| DTXSID501099908 |
| 2H,6H-1,4,5-Trioxadicyclopent(a,hi)indene-7-carboxylic acid, 3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-, methyl ester, (3E,3aalpha,4abeta,6beta,7alpha,7abeta,9aR*,9bbeta)- |
| rel-(+)-Methyl (3E,3aR,4aR,6R,7R,7aR,9aR,9bR)-3-ethylidene-3,3a,4a,7,7a,9b-hexahydro-6-hydroxy-2-oxo-2H,6H-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylate |
![2D Structure of Methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-6436806.jpg "2D Structure of Methyl (1R,4R,5R,6R,8R,10R,11E,14R)-11-ethylidene-6-hydroxy-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradec-2-ene-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 | 98.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.55% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.25% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.09% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.38% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.32% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.08% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.42% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.13% | 90.17% |
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 schottii |
| Plumeria rubra |
| PubChem | 6436806 |
| LOTUS | LTS0108562 |
| wikiData | Q104397144 |