[(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl acetate
| Internal ID | 00113c69-a23b-4d84-a465-f9ecd6d64edf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CC(C2C(C1C(=C)C=O)OC(=O)C2=C)OC(=O)C)C=C |
| SMILES (Isomeric) | CC(=O)OC[C@]1(C[C@@H]([C@@H]2[C@@H]([C@H]1C(=C)C=O)OC(=O)C2=C)OC(=O)C)C=C |
| InChI | InChI=1S/C19H22O7/c1-6-19(9-24-12(4)21)7-14(25-13(5)22)15-11(3)18(23)26-17(15)16(19)10(2)8-20/h6,8,14-17H,1-3,7,9H2,4-5H3/t14-,15+,16+,17-,19+/m0/s1 |
| InChI Key | YOZNVFKYBMWRIK-WAXPSYRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a5eab9e0-8576-11ee-ab0a-eb48f5bbaecf.jpg "2D Structure of [(3aR,4S,6R,7R,7aR)-4-acetyloxy-6-ethenyl-3-methylidene-2-oxo-7-(3-oxoprop-1-en-2-yl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-6-yl]methyl 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 | 96.62% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.04% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.12% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.81% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.95% | 98.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.30% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.26% | 97.79% |
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.
| Atalantia buxifolia |
| Ayapana amygdalina |
| Cinnamomum camphora |
| Mikania minima |
| Smallanthus uvedalia |
| PubChem | 162930686 |
| LOTUS | LTS0091903 |
| wikiData | Q27131275 |