[(3aS,4R,5S,9S,9aS,9bS)-5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate
| Internal ID | 9594e8b0-40f5-4b0f-86d2-ad4c05314657 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3aS,4R,5S,9S,9aS,9bS)-5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate |
| SMILES (Canonical) | CC1=C2C=CC(C2C3C(C(C1OC(=O)C)OC(=O)C)C(=C)C(=O)O3)(C)O |
| SMILES (Isomeric) | CC1=C2C=C[C@]([C@@H]2[C@@H]3[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)C(=C)C(=O)O3)(C)O |
| InChI | InChI=1S/C19H22O7/c1-8-12-6-7-19(5,23)14(12)16-13(9(2)18(22)26-16)17(25-11(4)21)15(8)24-10(3)20/h6-7,13-17,23H,2H2,1,3-5H3/t13-,14-,15-,16-,17+,19-/m0/s1 |
| InChI Key | OTCUCZKFUJDMQL-RKYZWWOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of [(3aS,4R,5S,9S,9aS,9bS)-5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ec94f680-840e-11ee-a709-eb5cc75a306a.jpg "2D Structure of [(3aS,4R,5S,9S,9aS,9bS)-5-acetyloxy-9-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.70% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.60% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.82% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.10% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.20% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.39% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.53% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.28% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.35% | 97.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.26% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.44% | 94.42% |
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.
| Inulanthera montana |
| PubChem | 163105433 |
| LOTUS | LTS0212341 |
| wikiData | Q105199494 |