[(4aS,5R,5'S)-5'-(furan-3-yl)-2',8-dioxospiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate
| Internal ID | bea2a064-b102-4480-b0e3-5a1c2d9bb94b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | [(4aS,5R,5'S)-5'-(furan-3-yl)-2',8-dioxospiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=C2C(CCC1)C3(CCC2=O)CC(OC3=O)C4=COC=C4 |
| SMILES (Isomeric) | CC(=O)OCC1=C2[C@H](CCC1)[C@@]3(CCC2=O)C[C@H](OC3=O)C4=COC=C4 |
| InChI | InChI=1S/C20H22O6/c1-12(21)25-11-14-3-2-4-15-18(14)16(22)5-7-20(15)9-17(26-19(20)23)13-6-8-24-10-13/h6,8,10,15,17H,2-5,7,9,11H2,1H3/t15-,17-,20+/m0/s1 |
| InChI Key | WRTCZLINOOAQHI-RIFZZMRRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(4aS,5R,5'S)-5'-(furan-3-yl)-2',8-dioxospiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/34dab3d0-864c-11ee-80b1-d90ab148265c.jpg "2D Structure of [(4aS,5R,5'S)-5'-(furan-3-yl)-2',8-dioxospiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-oxolane]-1-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.05% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.79% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.53% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.41% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.18% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.06% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.09% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.06% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.51% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.25% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.06% | 89.00% |
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.
| Teucrium corymbosum |
| PubChem | 101682241 |
| LOTUS | LTS0154813 |
| wikiData | Q105311569 |