(5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate
| Internal ID | 88c5409d-70cf-4b2b-bf98-2af5bedfe3c4 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2C(C3=C(C(CC3C(C1OC(=O)C)(C)O)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC=C(C)C(=O)OC1C2C(C3=C(C(CC3C(C1OC(=O)C)(C)O)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C22H28O8/c1-7-9(2)20(25)30-18-16-11(4)21(26)29-17(16)15-10(3)14(24)8-13(15)22(6,27)19(18)28-12(5)23/h7,13-14,16-19,24,27H,4,8H2,1-3,5-6H3 |
| InChI Key | YKMGQINTLWXISC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O8 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5e379780-868d-11ee-91f3-6dceec185901.jpg "2D Structure of (5-acetyloxy-6,8-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 94.18% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.45% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.43% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.06% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.37% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.26% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.11% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.09% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.46% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.26% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.61% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.07% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.64% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.10% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.69% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.01% | 96.95% |
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.
| Anthemis cretica subsp. carpatica |
| PubChem | 163026415 |
| LOTUS | LTS0105928 |
| wikiData | Q105349774 |