(9-Formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl) 4-hydroxy-2-methylidenebutanoate
| Internal ID | 02593938-e4d7-4003-8b05-63bb63e78401 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (9-formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl) 4-hydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC1C2C(CC3(C(CCC(C3C2OC1=O)C=O)O)C)OC(=O)C(=C)CCO |
| SMILES (Isomeric) | CC1C2C(CC3(C(CCC(C3C2OC1=O)C=O)O)C)OC(=O)C(=C)CCO |
| InChI | InChI=1S/C20H28O7/c1-10(6-7-21)18(24)26-13-8-20(3)14(23)5-4-12(9-22)16(20)17-15(13)11(2)19(25)27-17/h9,11-17,21,23H,1,4-8H2,2-3H3 |
| InChI Key | OWTWBLYOTMJQME-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O7 |
| Molecular Weight | 380.40 g/mol |
| Exact Mass | 380.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (9-Formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl) 4-hydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/032fc070-8595-11ee-bb28-2d06433f7c3b.jpg "2D Structure of (9-Formyl-6-hydroxy-3,5a-dimethyl-2-oxo-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-4-yl) 4-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 | 97.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.02% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.34% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.07% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.65% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.99% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.47% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.34% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.37% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.69% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.58% | 94.33% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.32% | 97.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.54% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.48% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.13% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.11% | 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 pullata |
| PubChem | 74218162 |
| LOTUS | LTS0129082 |
| wikiData | Q105202296 |