[(3S,3aR,4S,5aS,6S,9aS,9bS)-4,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 3-methylbutanoate
| Internal ID | 084b38f9-cb20-4ac2-b76c-6a1116e7a54b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,4S,5aS,6S,9aS,9bS)-4,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C2C(CC3(C(CCC(=C)C3(C2OC1=O)O)OC(=O)CC(C)C)C)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C[C@]3([C@H](CCC(=C)[C@]3([C@H]2OC1=O)O)OC(=O)CC(C)C)C)O |
| InChI | InChI=1S/C20H30O6/c1-10(2)8-15(22)25-14-7-6-11(3)20(24)17-16(12(4)18(23)26-17)13(21)9-19(14,20)5/h10,12-14,16-17,21,24H,3,6-9H2,1-2,4-5H3/t12-,13-,14-,16+,17-,19-,20+/m0/s1 |
| InChI Key | YCYCGQNRCSCZAZ-HVXPDPSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O6 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,5aS,6S,9aS,9bS)-4,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/bf190c60-853f-11ee-a5bf-ff0fc52d42d6.jpg "2D Structure of [(3S,3aR,4S,5aS,6S,9aS,9bS)-4,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-6-yl] 3-methylbutanoate")
| 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 | 96.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.00% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.26% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.59% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.20% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.11% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.76% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.88% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.16% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.12% | 90.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.27% | 92.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.14% | 94.66% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.10% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.08% | 82.50% |
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.
| Artemisia pontica |
| PubChem | 15275717 |
| LOTUS | LTS0078848 |
| wikiData | Q105346591 |