[(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
| Internal ID | 6efee69b-5ba5-4a1f-be0f-f60f70bf8d49 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate |
| SMILES (Canonical) | CC(CCCOC(=O)C)C1=C(CC2C(C1)C(=C)C(=O)O2)COC(=O)C |
| SMILES (Isomeric) | C[C@@H](CCCOC(=O)C)C1=C(C[C@H]2[C@H](C1)C(=C)C(=O)O2)COC(=O)C |
| InChI | InChI=1S/C19H26O6/c1-11(6-5-7-23-13(3)20)16-9-17-12(2)19(22)25-18(17)8-15(16)10-24-14(4)21/h11,17-18H,2,5-10H2,1,3-4H3/t11-,17+,18-/m0/s1 |
| InChI Key | UKGBQQUROCAJPL-PDSMFRHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/70452690-87d1-11ee-8a70-83935df1ad74.jpg "2D Structure of [(4S)-4-[(3aR,7aS)-6-(acetyloxymethyl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] 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 | 96.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.07% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.02% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.66% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.30% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.78% | 98.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.39% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.38% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.38% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.38% | 95.56% |
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.
| Calostephane divaricata |
| PubChem | 14314487 |
| LOTUS | LTS0236029 |
| wikiData | Q105274524 |