2-(8',8'-dimethyl-1,3'-dioxospiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,2'-6-oxabicyclo[3.2.1]octane]-7-yl)propanoic acid
| Internal ID | 8643bec7-3635-4ac5-9ed8-8cc3a4b538f0 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2-(8',8'-dimethyl-1,3'-dioxospiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,2'-6-oxabicyclo[3.2.1]octane]-7-yl)propanoic acid |
| SMILES (Canonical) | CC(C1CCC2C(C1)C(=O)OCC23C4COC(C4(C)C)CC3=O)C(=O)O |
| SMILES (Isomeric) | CC(C1CCC2C(C1)C(=O)OCC23C4COC(C4(C)C)CC3=O)C(=O)O |
| InChI | InChI=1S/C20H28O6/c1-10(17(22)23)11-4-5-13-12(6-11)18(24)26-9-20(13)14-8-25-16(7-15(20)21)19(14,2)3/h10-14,16H,4-9H2,1-3H3,(H,22,23) |
| InChI Key | FRNXOFATEPQSTJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of 2-(8',8'-dimethyl-1,3'-dioxospiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,2'-6-oxabicyclo[3.2.1]octane]-7-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2ab9cd70-8568-11ee-b9ed-511da4bb70eb.jpg "2D Structure of 2-(8',8'-dimethyl-1,3'-dioxospiro[4a,5,6,7,8,8a-hexahydro-3H-isochromene-4,2'-6-oxabicyclo[3.2.1]octane]-7-yl)propanoic acid")
| 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 | 95.61% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.16% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.21% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.19% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.59% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.40% | 96.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.36% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.97% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.55% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.07% | 90.71% |
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.
| Isodon eriocalyx |
| PubChem | 162885942 |
| LOTUS | LTS0229133 |
| wikiData | Q105000324 |