[(3aS,4R,6R,7S,10R,11aS)-10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | be811ead-ccbd-4b55-b035-1097d1e63cc8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4R,6R,7S,10R,11aS)-10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(C(CC(=O)C(CC2C1C(=C)C(=O)O2)CO)OC)(C)OC |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@@H]1C[C@@]([C@H](CC(=O)[C@H](C[C@H]2[C@@H]1C(=C)C(=O)O2)CO)OC)(C)OC |
| InChI | InChI=1S/C22H32O8/c1-7-12(2)20(25)30-17-10-22(4,28-6)18(27-5)9-15(24)14(11-23)8-16-19(17)13(3)21(26)29-16/h7,14,16-19,23H,3,8-11H2,1-2,4-6H3/b12-7-/t14-,16+,17-,18+,19+,22-/m1/s1 |
| InChI Key | LOQBOYSPYWSYGO-AUBMJEJFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O8 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,6R,7S,10R,11aS)-10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3488f810-8629-11ee-8ed2-bb4227f5d7c4.jpg "2D Structure of [(3aS,4R,6R,7S,10R,11aS)-10-(hydroxymethyl)-6,7-dimethoxy-6-methyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-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 | 97.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.72% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.51% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.28% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.20% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.65% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.07% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.90% | 91.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.55% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.38% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.97% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.98% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.66% | 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 | 162871678 |
| LOTUS | LTS0112474 |
| wikiData | Q105154859 |