2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester
| Internal ID | 30a99b8c-2630-4d5f-8a8a-5d4e110d3f7a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [1,12-dihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)CO)O)O)C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1CC2(C(CC(O2)(C(CC3C1C(=C)C(=O)O3)CO)O)O)C |
| InChI | InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h5,12-16,21-22,25H,3,6-9H2,1-2,4H3 |
| InChI Key | SNUZCOSRHAIVKC-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) | 123.00 Ų |
| XlogP | 1.30 |
| 2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester |
| 98204-96-7 |
![2D Structure of 2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester](https://plantaedb.com/storage/docs/compounds/2023/11/3a549490-85b1-11ee-96a2-ed3790e7bb61.jpg "2D Structure of 2-Butenoic acid, 2-methyl-, dodecahydro-7,9-dihydroxy-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester")
| 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 | 97.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.73% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.78% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.23% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.95% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.69% | 97.79% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.30% | 98.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.60% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.36% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.38% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.81% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.57% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
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 | 162862039 |
| LOTUS | LTS0236234 |
| wikiData | Q105256701 |