2-Oxiranecarboxylic acid, 2,3,3-trimethyl-, 2,3,3a,4,5,7,9a,9b-octahydro-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester
| Internal ID | 68d6032e-f33d-4111-b067-f3200a75023f |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) 2,3,3-trimethyloxirane-2-carboxylate |
| SMILES (Canonical) | CC1=C2C(C3C(C(C1)OC(=O)C4(C(O4)(C)C)C)C(=C)C(=O)O3)C(=CC2=O)C |
| SMILES (Isomeric) | CC1=C2C(C3C(C(C1)OC(=O)C4(C(O4)(C)C)C)C(=C)C(=O)O3)C(=CC2=O)C |
| InChI | InChI=1S/C21H24O6/c1-9-7-12(22)14-10(2)8-13(25-19(24)21(6)20(4,5)27-21)16-11(3)18(23)26-17(16)15(9)14/h7,13,15-17H,3,8H2,1-2,4-6H3 |
| InChI Key | TYTRQHPSTNMXFW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.20 Ų |
| XlogP | 1.60 |
| 2-Oxiranecarboxylic acid, 2,3,3-trimethyl-, 2,3,3a,4,5,7,9a,9b-octahydro-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester |
| 89499-20-7 |
![2D Structure of 2-Oxiranecarboxylic acid, 2,3,3-trimethyl-, 2,3,3a,4,5,7,9a,9b-octahydro-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester](https://plantaedb.com/storage/docs/compounds/2023/11/f99de180-852e-11ee-b7d4-0f6bb9cceb83.jpg "2D Structure of 2-Oxiranecarboxylic acid, 2,3,3-trimethyl-, 2,3,3a,4,5,7,9a,9b-octahydro-6,9-dimethyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-4-yl ester")
| 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 | 95.90% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.07% | 90.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.72% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.36% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.95% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.58% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.29% | 89.63% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.09% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.62% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.55% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.20% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.06% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.54% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.12% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 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.
| Trichogonia santosii |
| PubChem | 162954077 |
| LOTUS | LTS0080528 |
| wikiData | Q105267733 |