[(1R,2R,4R,6R,8S,9Z,11R)-4,9-dimethyl-8-(3-methylbutanoyloxy)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | 28e8aadf-5337-498f-836e-8a874aaf1598 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1R,2R,4R,6R,8S,9Z,11R)-4,9-dimethyl-8-(3-methylbutanoyloxy)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O8/c1-12(2)8-20(26)29-16-10-19-24(6,33-19)11-18(31-23(28)25(7)15(5)32-25)21-14(4)22(27)30-17(21)9-13(16)3/h9,12,15-19,21H,4,8,10-11H2,1-3,5-7H3/b13-9-/t15-,16+,17-,18-,19-,21+,24-,25-/m1/s1 |
| InChI Key | KFVVNJPQXWUOJW-NAQZTPMKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,6R,8S,9Z,11R)-4,9-dimethyl-8-(3-methylbutanoyloxy)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/39d937b0-8565-11ee-ad2b-fb9436e44dda.jpg "2D Structure of [(1R,2R,4R,6R,8S,9Z,11R)-4,9-dimethyl-8-(3-methylbutanoyloxy)-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (2R,3R)-2,3-dimethyloxirane-2-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 | 94.50% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.58% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.28% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.03% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.23% | 96.47% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.86% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.00% | 91.07% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.42% | 97.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.04% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.75% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.68% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.20% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.79% | 99.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.54% | 94.66% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.07% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.80% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.34% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
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.
| Dendroviguiera puruana |
| Tithonia rotundifolia |
| PubChem | 162899606 |
| LOTUS | LTS0084576 |
| wikiData | Q105140580 |