[(3aR,4S,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
| Internal ID | 36884f8b-b41d-4855-a5be-dcb38cc36651 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives |
| IUPAC Name | [(3aR,4S,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| SMILES (Canonical) | CC1=CC(=O)C2C1(C3C(C(CC2(C)O)OC(=O)C)C(=C)C(=O)O3)O |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2[C@]1([C@@H]3[C@@H]([C@H](C[C@@]2(C)O)OC(=O)C)C(=C)C(=O)O3)O |
| InChI | InChI=1S/C17H20O7/c1-7-5-10(19)13-16(4,21)6-11(23-9(3)18)12-8(2)15(20)24-14(12)17(7,13)22/h5,11-14,21-22H,2,6H2,1,3-4H3/t11-,12+,13-,14-,16+,17+/m0/s1 |
| InChI Key | VTUNUNBHNPFHGT-FGKYSUEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H20O7 |
| Molecular Weight | 336.30 g/mol |
| Exact Mass | 336.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b1c9a500-87c7-11ee-bcb2-eb377295c978.jpg "2D Structure of [(3aR,4S,6R,6aS,9aS,9bS)-6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.63% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.46% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.07% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.48% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.38% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.75% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.63% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.94% | 90.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.01% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.36% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.79% | 91.07% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.39% | 94.62% |
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.
| Artemisia anomala |
| PubChem | 57337506 |
| LOTUS | LTS0078645 |
| wikiData | Q105293014 |