(3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-hydroxy-2-methyl-3-oxobutanoate
| Internal ID | 9eb65216-550b-45ef-a0dd-ad74618958e0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-hydroxy-2-methyl-3-oxobutanoate |
| SMILES (Canonical) | CC1=C2C(C3C(C(C1)OC(=O)C(C)(C(=O)C)O)C(C(=O)O3)(C)OC(=O)C)C(=CC2=O)C |
| SMILES (Isomeric) | CC1=C2C(C3C(C(C1)OC(=O)C(C)(C(=O)C)O)C(C(=O)O3)(C)OC(=O)C)C(=CC2=O)C |
| InChI | InChI=1S/C22H26O9/c1-9-7-13(25)15-10(2)8-14(29-19(26)21(5,28)11(3)23)17-18(16(9)15)30-20(27)22(17,6)31-12(4)24/h7,14,16-18,28H,8H2,1-6H3 |
| InChI Key | DZMQOTRZCJPNSY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O9 |
| Molecular Weight | 434.40 g/mol |
| Exact Mass | 434.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-hydroxy-2-methyl-3-oxobutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/c6554bc0-8651-11ee-9cd2-9186e345e683.jpg "2D Structure of (3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-hydroxy-2-methyl-3-oxobutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.19% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.87% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.19% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.70% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.54% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.23% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.71% | 95.56% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.53% | 92.68% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.60% | 90.17% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.22% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.85% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.63% | 93.04% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.29% | 89.63% |
| CHEMBL5028 | O14672 | ADAM10 | 81.32% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
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.
| Ferula penninervis |
| PubChem | 85323309 |
| LOTUS | LTS0084628 |
| wikiData | Q104991888 |