[9-(Acetyloxymethyl)-3-hydroxy-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-4-yl]methyl 3-methylbutanoate
| Internal ID | 8ef08979-105a-4107-ac4e-bb9cc77b6ece |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [9-(acetyloxymethyl)-3-hydroxy-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-4-yl]methyl 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC12C(O1)CC=C(CC3C(CC2O)C(=C)C(=O)O3)COC(=O)C |
| SMILES (Isomeric) | CC(C)CC(=O)OCC12C(O1)CC=C(CC3C(CC2O)C(=C)C(=O)O3)COC(=O)C |
| InChI | InChI=1S/C22H30O8/c1-12(2)7-20(25)28-11-22-18(24)9-16-13(3)21(26)29-17(16)8-15(10-27-14(4)23)5-6-19(22)30-22/h5,12,16-19,24H,3,6-11H2,1-2,4H3 |
| InChI Key | ALKJEOWDCFQCTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O8 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [9-(Acetyloxymethyl)-3-hydroxy-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-4-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8d823d00-85c8-11ee-9d2f-258d95179a3a.jpg "2D Structure of [9-(Acetyloxymethyl)-3-hydroxy-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-8-en-4-yl]methyl 3-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.66% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 96.32% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.99% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.78% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.32% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.20% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.14% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.41% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.88% | 99.17% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.58% | 95.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.12% | 83.10% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.96% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.67% | 95.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.61% | 91.49% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.20% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.84% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 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.
| Mikania thapsoides |
| PubChem | 73209093 |
| LOTUS | LTS0192953 |
| wikiData | Q104914176 |