[(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
| Internal ID | eb27b042-9ace-4f4c-98e4-7a3d9f2ffc7d |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2C(C3(C(=CC(=O)C3=C1C)C)O)OC(=O)C2=C)OC(=O)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@H]2[C@@H]([C@]3(C(=CC(=O)C3=C1C)C)O)OC(=O)C2=C)OC(=O)C |
| InChI | InChI=1S/C22H24O8/c1-7-9(2)20(25)29-17-12(5)16-14(24)8-10(3)22(16,27)19-15(11(4)21(26)30-19)18(17)28-13(6)23/h7-8,15,17-19,27H,4H2,1-3,5-6H3/b9-7-/t15-,17-,18-,19+,22-/m1/s1 |
| InChI Key | BPGYIXVQECGVQW-UHBCXECBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O8 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.14711772 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d82ebc50-8709-11ee-bde5-2754ed8ad851.jpg "2D Structure of [(3aR,4R,5R,9aR,9bS)-4-acetyloxy-9a-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,9b-tetrahydroazuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.84% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.85% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.54% | 95.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.82% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.26% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.92% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.83% | 94.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.67% | 93.00% |
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.
| Balsamorhiza sagittata |
| Montanoa tomentosa |
| PubChem | 101389815 |
| LOTUS | LTS0078720 |
| wikiData | Q104942268 |