(6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl)methyl acetate
| Internal ID | 695bc76f-eabf-421b-a484-af8dfdb7c511 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | (6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl)methyl acetate |
| SMILES (Canonical) | CC1CCC2C(C3(C1(CCC3=O)O)COC(=O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC1CCC2C(C3(C1(CCC3=O)O)COC(=O)C)OC(=O)C2=C |
| InChI | InChI=1S/C17H22O6/c1-9-4-5-12-10(2)15(20)23-14(12)16(8-22-11(3)18)13(19)6-7-17(9,16)21/h9,12,14,21H,2,4-8H2,1,3H3 |
| InChI Key | QRTSCMLACFOJIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22O6 |
| Molecular Weight | 322.40 g/mol |
| Exact Mass | 322.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/78ad2c90-86be-11ee-a7cd-1dd174553c5a.jpg "2D Structure of (6a-hydroxy-6-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-9a-yl)methyl acetate")
| 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 | 97.80% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.12% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.43% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.76% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.74% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.77% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.31% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.09% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.27% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.26% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.21% | 97.79% |
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 fruticosum |
| PubChem | 162961335 |
| LOTUS | LTS0214946 |
| wikiData | Q105226618 |