(8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methyloxirane-2-carboxylate
| Internal ID | 8637f4a6-52dd-460d-a6fe-4afd50bee387 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | (8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C2C(CC(=C)C3CC(C(=C)C3C2OC1=O)O)OC(=O)C4(CO4)C |
| SMILES (Isomeric) | CC1C2C(CC(=C)C3CC(C(=C)C3C2OC1=O)O)OC(=O)C4(CO4)C |
| InChI | InChI=1S/C19H24O6/c1-8-5-13(24-18(22)19(4)7-23-19)15-10(3)17(21)25-16(15)14-9(2)12(20)6-11(8)14/h10-16,20H,1-2,5-7H2,3-4H3 |
| InChI Key | HOHOANOBDHMAAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8d833960-8623-11ee-9043-358cc1799708.jpg "2D Structure of (8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl) 2-methyloxirane-2-carboxylate")
| 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 | 94.84% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.31% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.58% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.56% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.53% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.33% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.24% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.87% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.86% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.78% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.26% | 85.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.04% | 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.
| Centaurea collina |
| PubChem | 13821332 |
| LOTUS | LTS0071275 |
| wikiData | Q105031284 |