(5-Acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
| Internal ID | 4e43c227-7fcf-4d00-abf7-e00203da3c4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(CO)C(=O)OC1C2C(CC(C=CC(=O)C(C1OC(=O)C)(C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(CO)C(=O)OC1C2C(CC(C=CC(=O)C(C1OC(=O)C)(C)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C22H28O9/c1-6-14(10-23)21(27)31-18-17-12(3)20(26)30-15(17)9-11(2)7-8-16(25)22(5,28)19(18)29-13(4)24/h6-8,11,15,17-19,23,28H,3,9-10H2,1-2,4-5H3 |
| InChI Key | ASMHVEGKRVKAPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (5-Acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f73518c0-82ea-11ee-850d-c7aeeedd6706.jpg "2D Structure of (5-Acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 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 | 99.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.39% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.60% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.18% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.55% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.10% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.50% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 86.99% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.25% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.14% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.92% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.59% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.80% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.35% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.07% | 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.
| Neurolaena lobata |
| PubChem | 162844855 |
| LOTUS | LTS0081643 |
| wikiData | Q104917931 |