[(1S,2R,4S,6R,8R,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
| Internal ID | 46e2e77e-b62d-4374-b918-e9911bfeac9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1S,2R,4S,6R,8R,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(CO)C(=O)OC1CC2(C(O2)CC(C(=CC3C1C(=C)C(=O)O3)C)OC(=O)C)C |
| SMILES (Isomeric) | C/C=C(\CO)/C(=O)O[C@@H]1C[C@]2([C@H](O2)C[C@H](/C(=C\[C@H]3[C@H]1C(=C)C(=O)O3)/C)OC(=O)C)C |
| InChI | InChI=1S/C22H28O8/c1-6-14(10-23)21(26)29-17-9-22(5)18(30-22)8-15(27-13(4)24)11(2)7-16-19(17)12(3)20(25)28-16/h6-7,15-19,23H,3,8-10H2,1-2,4-5H3/b11-7-,14-6+/t15-,16+,17-,18-,19-,22+/m1/s1 |
| InChI Key | RDZDKJXIRQNZFT-AZVZEEHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,6R,8R,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/2d45df80-863b-11ee-bbd8-133ad7ff8a92.jpg "2D Structure of [(1S,2R,4S,6R,8R,9Z,11S)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)but-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 | 98.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.42% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.72% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.01% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.74% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.38% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.80% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.64% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.48% | 91.07% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.18% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.22% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.45% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.25% | 97.33% |
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.
| Eupatorium glehnii |
| Eupatorium lindleyanum |
| PubChem | 162904348 |
| LOTUS | LTS0137215 |
| wikiData | Q105234565 |