[(3aR,4S,6R,7S,7aR)-7-(3-acetyloxyprop-1-en-2-yl)-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-hydroxyprop-2-enoate
| Internal ID | f2d69069-34a7-490f-8c00-f47262f93226 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aR,4S,6R,7S,7aR)-7-(3-acetyloxyprop-1-en-2-yl)-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-hydroxyprop-2-enoate |
| SMILES (Canonical) | CC(=O)OCC(=C)C1C2C(C(CC1(CO)C=C)OC(=O)C(=C)O)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC(=O)OCC(=C)[C@@H]1[C@@H]2[C@@H]([C@H](C[C@@]1(CO)C=C)OC(=O)C(=C)O)C(=C)C(=O)O2 |
| InChI | InChI=1S/C20H24O8/c1-6-20(9-21)7-14(27-19(25)12(4)22)15-11(3)18(24)28-17(15)16(20)10(2)8-26-13(5)23/h6,14-17,21-22H,1-4,7-9H2,5H3/t14-,15+,16+,17-,20+/m0/s1 |
| InChI Key | FACNDANBDBVSPS-HAJKQMQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O8 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6R,7S,7aR)-7-(3-acetyloxyprop-1-en-2-yl)-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-hydroxyprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f011b350-8639-11ee-8a1d-f379656eea1d.jpg "2D Structure of [(3aR,4S,6R,7S,7aR)-7-(3-acetyloxyprop-1-en-2-yl)-6-ethenyl-6-(hydroxymethyl)-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] 2-hydroxyprop-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.35% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.00% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.67% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.96% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.72% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.17% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
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 hierapolitana |
| PubChem | 102595390 |
| LOTUS | LTS0165358 |
| wikiData | Q104992161 |