[(1S,2S,4R,7E,10R,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbutanoate
| Internal ID | 7d20e5e1-3ea8-4146-9459-a41cbab32e89 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(1S,2S,4R,7E,10R,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1CC(=CCCC2(C(O2)C3C1C(=C)C(=O)O3)C)C=O |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@@H]1C/C(=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)/C=O |
| InChI | InChI=1S/C20H26O6/c1-11(2)8-15(22)24-14-9-13(10-21)6-5-7-20(4)18(26-20)17-16(14)12(3)19(23)25-17/h6,10-11,14,16-18H,3,5,7-9H2,1-2,4H3/b13-6+/t14-,16-,17+,18+,20-/m1/s1 |
| InChI Key | KXHUVYHYLHPWIP-DHBRRURJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4R,7E,10R,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b62c0110-8631-11ee-acb5-fd2904ad6411.jpg "2D Structure of [(1S,2S,4R,7E,10R,11R)-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.14% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.25% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.56% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 85.60% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.63% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.14% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.45% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.35% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.93% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.08% | 91.07% |
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.
| Inula salsoloides |
| PubChem | 101696927 |
| LOTUS | LTS0195890 |
| wikiData | Q105147344 |