[(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate
| Internal ID | b9db0671-d7f3-46d5-9826-e6c9c7a3b460 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC(=O)OCC(C(=C)C(=O)OC1CC(C(C2C1C(=C)C(=O)O2)C(=C)CO)(C)C=C)O |
| SMILES (Isomeric) | CC(=O)OC[C@H](C(=C)C(=O)O[C@H]1C[C@@]([C@@H]([C@@H]2[C@@H]1C(=C)C(=O)O2)C(=C)CO)(C)C=C)O |
| InChI | InChI=1S/C22H28O8/c1-7-22(6)8-16(29-20(26)12(3)15(25)10-28-14(5)24)17-13(4)21(27)30-19(17)18(22)11(2)9-23/h7,15-19,23,25H,1-4,8-10H2,5-6H3/t15-,16+,17-,18-,19+,22-/m1/s1 |
| InChI Key | LQWWDXLONKHWEL-UXOZTJGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/92c6c040-8741-11ee-b111-81f3a1664feb.jpg "2D Structure of [(3aR,4S,6S,7R,7aR)-6-ethenyl-7-(3-hydroxyprop-1-en-2-yl)-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] (3S)-4-acetyloxy-3-hydroxy-2-methylidenebutanoate")
| 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 | 98.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.24% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.54% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.40% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.11% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.58% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.20% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.03% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.24% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.92% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.81% | 95.50% |
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.
| Centaurea napifolia |
| Centaurea sphaerocephala |
| Centaurea thessala |
| PubChem | 163189150 |
| LOTUS | LTS0131867 |
| wikiData | Q105155934 |