[(3aS,6S,6aR,9S,9aS,9bR)-6a-hydroxy-9a-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,9b-octahydroazuleno[8,7-b]furan-9-yl] 2-methylpropanoate
| Internal ID | b3003e63-e0bc-49d3-94c2-a81aeb155200 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | [(3aS,6S,6aR,9S,9aS,9bR)-6a-hydroxy-9a-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,9b-octahydroazuleno[8,7-b]furan-9-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O6/c1-10(2)16(21)24-14-7-8-19(23)11(3)5-6-13-12(4)17(22)25-15(13)18(14,19)9-20/h10-11,13-15,20,23H,4-9H2,1-3H3/t11-,13-,14-,15+,18-,19+/m0/s1 |
| InChI Key | YAQZXHLVANZHGK-IMSBPQIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O6 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of [(3aS,6S,6aR,9S,9aS,9bR)-6a-hydroxy-9a-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,9b-octahydroazuleno[8,7-b]furan-9-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9a757100-8842-11ee-a248-4dc03630fd29.jpg "2D Structure of [(3aS,6S,6aR,9S,9aS,9bR)-6a-hydroxy-9a-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,9b-octahydroazuleno[8,7-b]furan-9-yl] 2-methylpropanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.16% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.64% | 98.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.57% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.88% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.98% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.26% | 91.07% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.67% | 96.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.52% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.16% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.75% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.68% | 90.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.54% | 97.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.12% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
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.
| Parthenium lozanianum |
| PubChem | 163017309 |
| LOTUS | LTS0221166 |
| wikiData | Q105345527 |