[(3aR,4R,6Z,10Z,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate
| Internal ID | a91adb5c-9bd5-44d6-846d-0e91f5544041 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4R,6Z,10Z,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1=CCCC(=CC2C(C(C1)OC(=O)C)C(=C)C(=O)O2)CO |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OC/C/1=C\CC/C(=C/[C@H]2[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O2)/CO |
| InChI | InChI=1S/C22H28O7/c1-5-13(2)21(25)27-12-17-8-6-7-16(11-23)9-19-20(14(3)22(26)29-19)18(10-17)28-15(4)24/h5,8-9,18-20,23H,3,6-7,10-12H2,1-2,4H3/b13-5+,16-9-,17-8-/t18-,19+,20-/m1/s1 |
| InChI Key | ADTBMZQXGAKNHO-BEVBHACESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,6Z,10Z,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c11112b0-85a2-11ee-a792-e5f4915b7c9b.jpg "2D Structure of [(3aR,4R,6Z,10Z,11aS)-4-acetyloxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-yl]methyl (E)-2-methylbut-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 | 97.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.62% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.05% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.84% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.97% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.00% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.51% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.71% | 85.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.02% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.92% | 94.73% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.71% | 95.62% |
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.
| Agave americana |
| Arabidopsis thaliana |
| Beta vulgaris |
| Lotus corniculatus subsp. corniculatus |
| Lotus tenuis |
| Medicago sativa |
| Melampodium linearilobium |
| Populus tremula |
| PubChem | 162953859 |
| LOTUS | LTS0136053 |
| wikiData | Q27102430 |