[(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
| Internal ID | de6d0f4d-ea31-4248-b15c-98f782f9f5a7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1C(O1)(C)C(=O)OC2CC(=C3C(C4C2C(C(=O)O4)(C)OC(=O)C)C(=CC3=O)C)C |
| SMILES (Isomeric) | C[C@@H]1[C@@](O1)(C)C(=O)O[C@H]2CC(=C3[C@H]([C@H]4[C@@H]2[C@](C(=O)O4)(C)OC(=O)C)C(=CC3=O)C)C |
| InChI | InChI=1S/C22H26O8/c1-9-7-13(24)15-10(2)8-14(27-19(25)21(5)11(3)29-21)17-18(16(9)15)28-20(26)22(17,6)30-12(4)23/h7,11,14,16-18H,8H2,1-6H3/t11-,14+,16-,17-,18+,21+,22+/m1/s1 |
| InChI Key | YQABOFISFLOPAF-ZICQQEQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O8 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6702a1b0-838e-11ee-ab6f-99609d206aa2.jpg "2D Structure of [(3S,3aR,4S,9aR,9bS)-3-acetyloxy-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate")
| 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 | 98.20% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.33% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.88% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.50% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.42% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.28% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.55% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.04% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.92% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.73% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.64% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.43% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.34% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.31% | 95.89% |
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 | 162976982 |
| LOTUS | LTS0171424 |
| wikiData | Q105352106 |