(1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide
| Internal ID | e36d00f8-dbae-4233-a709-14ef8f41a3d3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones |
| IUPAC Name | (3aS,5R,5aS,6R,8aR,9S,9aS)-6-ethoxy-9-hydroxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione |
| SMILES (Canonical) | CCOC1CC(=O)C2(C1C(CC3C(C2O)C(=C)C(=O)O3)C)C |
| SMILES (Isomeric) | CCO[C@@H]1CC(=O)[C@@]2([C@@H]1[C@@H](C[C@H]3[C@H]([C@@H]2O)C(=C)C(=O)O3)C)C |
| InChI | InChI=1S/C17H24O5/c1-5-21-11-7-12(18)17(4)14(11)8(2)6-10-13(15(17)19)9(3)16(20)22-10/h8,10-11,13-15,19H,3,5-7H2,1-2,4H3/t8-,10+,11-,13-,14-,15+,17-/m1/s1 |
| InChI Key | YXYLQALWYQEJAY-LAMAJPJRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O5 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.10 |
| (1S,2R,5R,6S,7S,8S,10R)-6-hydroxy-2-ethoxy-4-oxopseudoguai-11(13)-en-12,8-olide |
| CHEMBL1911132 |
| DTXSID701106848 |
| 1333396-71-6 |
| Q27137671 |
| (3aS,4S,4aR,7R,7aS,8R,9aS)-7-ethoxy-4-hydroxy-4a,8-dimethyl-3-methylidenedecahydroazuleno[6,5-b]furan-2,5-dione |
| (3aS,4S,4aR,7R,7aS,8R,9aS)-7-Ethoxydecahydro-4-hydroxy-4a,8-dimethyl-3-methyleneazuleno[6,5-b]furan-2,5-dione |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.77% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.45% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.31% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.10% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.84% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.63% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.55% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.60% | 95.56% |
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.
| Inula hupehensis |
| PubChem | 54669753 |
| NPASS | NPC91771 |
| ChEMBL | CHEMBL1911132 |
| LOTUS | LTS0067456 |
| wikiData | Q27137671 |