[3,6,9-Trimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate
| Internal ID | a64c8ea0-5be0-4bcd-ab8f-02f70b42b1d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [3,6,9-trimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate |
| SMILES (Canonical) | CC(C)C(C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | CC(C)C(C(=O)OC1CC(=C)C2CC(C(=C)C2C3C1C(=C)C(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C26H36O11/c1-9(2)19(28)25(33)34-15-6-10(3)13-7-14(11(4)17(13)23-18(15)12(5)24(32)37-23)35-26-22(31)21(30)20(29)16(8-27)36-26/h9,13-23,26-31H,3-8H2,1-2H3 |
| InChI Key | HLZBRVYCKXUHSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O11 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [3,6,9-Trimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-hydroxy-3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c1690ae0-86ed-11ee-9381-d9ae9ca5ac2f.jpg "2D Structure of [3,6,9-Trimethylidene-2-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.76% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 97.44% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.37% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.73% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.63% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.47% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.04% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.53% | 95.83% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.51% | 99.23% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.11% | 82.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.07% | 98.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.06% | 99.17% |
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.
| Crepis zacintha |
| Ixeridium dentatum subsp. dentatum |
| Ixeris repens |
| Ixeris stolonifera |
| PubChem | 14733655 |
| LOTUS | LTS0214507 |
| wikiData | Q105030405 |