[8,9-Dihydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] 2-methylbut-2-enoate
| Internal ID | 8129a33d-ab9a-4c33-8df4-569615de3628 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [8,9-dihydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(O2)CC(C(CC3C1C(=C)C(=O)O3)(CO)O)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC2(C(O2)CC(C(CC3C1C(=C)C(=O)O3)(CO)O)O)C |
| InChI | InChI=1S/C20H28O8/c1-5-10(2)17(23)26-12-7-19(4)15(28-19)6-14(22)20(25,9-21)8-13-16(12)11(3)18(24)27-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3 |
| InChI Key | AQWYQKBXSZYHMI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of [8,9-Dihydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/a91542c0-8631-11ee-8949-cd3cedbfef5f.jpg "2D Structure of [8,9-Dihydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] 2-methylbut-2-enoate")
| 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 | 98.09% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.94% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.80% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.89% | 96.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.10% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.71% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.49% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.75% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.56% | 97.21% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.49% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.45% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.07% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.95% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.86% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.52% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.76% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.55% | 94.00% |
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.
| Helianthus annuus |
| PubChem | 163029074 |
| LOTUS | LTS0093208 |
| wikiData | Q104917140 |