(5,7',7'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,5,6,7-tetrahydro-1H-indene]-1'-yl) 2-methylbutanoate
| Internal ID | c3c31120-3d12-4274-964b-db9134012937 |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Enol ester epoxides |
| IUPAC Name | (5,7',7'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,5,6,7-tetrahydro-1H-indene]-1'-yl) 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-6-11(2)14(21)23-15-18(4)12(3)8-7-9-13(18)10-20(15)16(22)24-17-19(20,5)25-17/h9,11-12,15,17H,6-8,10H2,1-5H3 |
| InChI Key | GFRCWBWTGYONQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (5,7',7'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,5,6,7-tetrahydro-1H-indene]-1'-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9c084150-863b-11ee-a85d-953ce41e20e2.jpg "2D Structure of (5,7',7'a-trimethyl-3-oxospiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-3,5,6,7-tetrahydro-1H-indene]-1'-yl) 2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.16% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.64% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.30% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.83% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.75% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.63% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.84% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.85% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.21% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.95% | 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.
| Jacobaea auricula |
| PubChem | 162843889 |
| LOTUS | LTS0233908 |
| wikiData | Q105007739 |