2-[(1'R,4S,4aR,5'R,7R,8aS)-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]prop-2-enoic acid
| Internal ID | cce2813b-360d-4c98-ae46-896bd8c7ef15 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 2-[(1'R,4S,4aR,5'R,7R,8aS)-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]prop-2-enoic acid |
| SMILES (Canonical) | CC1(C2CC(=O)C3(C1CO2)COC(=O)C4C3CCC(C4)C(=C)C(=O)O)C |
| SMILES (Isomeric) | CC1([C@H]2CC(=O)[C@@]3([C@@H]1CO2)COC(=O)[C@@H]4[C@H]3CC[C@H](C4)C(=C)C(=O)O)C |
| InChI | InChI=1S/C20H26O6/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/h11-14,16H,1,4-9H2,2-3H3,(H,22,23)/t11-,12+,13-,14-,16-,20+/m1/s1 |
| InChI Key | WXRGFDVUIIHVOO-WHGSILSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of 2-[(1'R,4S,4aR,5'R,7R,8aS)-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]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d50f0620-87ee-11ee-a12e-03cdf00adc8c.jpg "2D Structure of 2-[(1'R,4S,4aR,5'R,7R,8aS)-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]prop-2-enoic 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 | 96.32% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.57% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.33% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.02% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.34% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.59% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.04% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.73% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.35% | 85.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.94% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.74% | 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.
| Isodon eriocalyx |
| PubChem | 11013903 |
| LOTUS | LTS0088328 |
| wikiData | Q105314887 |