[(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate
| Internal ID | 7a27377a-bdb2-467e-a9dd-e7dcce333cd9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC12CC(C3C(C1C(CCC2O)C=O)OC(=O)C3=C)OC(=O)C(=C)C(CO)O |
| SMILES (Isomeric) | C[C@@]12C[C@@H]([C@@H]3[C@@H]([C@H]1[C@H](CC[C@H]2O)C=O)OC(=O)C3=C)OC(=O)C(=C)[C@@H](CO)O |
| InChI | InChI=1S/C20H26O8/c1-9(12(23)8-22)18(25)27-13-6-20(3)14(24)5-4-11(7-21)16(20)17-15(13)10(2)19(26)28-17/h7,11-17,22-24H,1-2,4-6,8H2,3H3/t11-,12-,13+,14-,15-,16-,17+,20+/m1/s1 |
| InChI Key | OZJAAHIGUMFSHY-AIWDPELLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3S)-3,4-dihydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d7745fc0-85a1-11ee-91ed-95bfbd8c4509.jpg "2D Structure of [(3aR,4S,5aR,6R,9S,9aS,9bR)-9-formyl-6-hydroxy-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9,9a,9b-octahydro-3aH-benzo[g][1]benzofuran-4-yl] (3S)-3,4-dihydroxy-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 | 98.40% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.74% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.25% | 83.82% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.13% | 96.43% |
| CHEMBL204 | P00734 | Thrombin | 87.29% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.26% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.56% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.40% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.02% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.86% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.47% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.25% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.53% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.87% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.31% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.24% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.86% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.30% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.27% | 100.00% |
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 attica |
| PubChem | 38348928 |
| LOTUS | LTS0132006 |
| wikiData | Q105203856 |