[(2S)-4-[(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate
| Internal ID | 284e8f08-4ae0-456d-ad2b-17d0d7ebf4db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides |
| IUPAC Name | [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate |
| SMILES (Canonical) | CC(CCC1C2C1(CC3C(C2)C(=C)C(=O)O3)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H](CC[C@H]1[C@H]2[C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C)OC(=O)C |
| InChI | InChI=1S/C17H24O4/c1-9(20-11(3)18)5-6-13-14-7-12-10(2)16(19)21-15(12)8-17(13,14)4/h9,12-15H,2,5-8H2,1,3-4H3/t9-,12+,13-,14-,15+,17+/m0/s1 |
| InChI Key | GKEAAOPAQFBOCA-QGQIPHGCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O4 |
| Molecular Weight | 292.40 g/mol |
| Exact Mass | 292.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9ee4fad0-8414-11ee-b84d-efde00f06e40.jpg "2D Structure of [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-5a-methyl-3-methylidene-2-oxo-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.77% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.74% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.84% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.44% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.84% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.00% | 95.71% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.94% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.77% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 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.
| Carpesium faberi |
| PubChem | 162969877 |
| LOTUS | LTS0158592 |
| wikiData | Q105009839 |