[(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate
| Internal ID | ce15d060-9b0f-410a-a9bd-46563f9c35c1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate |
| SMILES (Canonical) | CC1C2C(CC3(C(CCC(=C)C3(C2OC1=O)O)O)C)OC(=O)C(=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)O)C)OC(=O)C(=C)[C@@H](C)O |
| InChI | InChI=1S/C20H28O7/c1-9-6-7-14(22)19(5)8-13(26-17(23)10(2)12(4)21)15-11(3)18(24)27-16(15)20(9,19)25/h11-16,21-22,25H,1-2,6-8H2,3-5H3/t11-,12+,13-,14+,15+,16-,19-,20-/m0/s1 |
| InChI Key | XEZPEWWGRNCOKY-DWAHKKALSA-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) | 113.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] (3R)-3-hydroxy-2-methylidenebutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a2692790-85f2-11ee-b5cd-eb2c1c08839f.jpg "2D Structure of [(3S,3aR,4S,5aS,6R,9aR,9bS)-6,9a-dihydroxy-3,5a-dimethyl-9-methylidene-2-oxo-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-4-yl] (3R)-3-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 | 97.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.40% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.23% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.20% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.30% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.88% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.83% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.43% | 95.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.27% | 96.47% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.11% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.46% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.22% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.58% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.50% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.20% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.23% | 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.
| Artemisia pontica |
| PubChem | 162962718 |
| LOTUS | LTS0082936 |
| wikiData | Q105326858 |