(6-Ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate
| Internal ID | 04cd267e-3c27-40bf-9575-8c7b1aaeaef3 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | (6-ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(CO)C(=O)OC1CC(C(=O)C(CC2C1C(=C)C(=O)O2)C)(C)C=C |
| SMILES (Isomeric) | CC=C(CO)C(=O)OC1CC(C(=O)C(CC2C1C(=C)C(=O)O2)C)(C)C=C |
| InChI | InChI=1S/C20H26O6/c1-6-13(10-21)19(24)26-15-9-20(5,7-2)17(22)11(3)8-14-16(15)12(4)18(23)25-14/h6-7,11,14-16,21H,2,4,8-10H2,1,3,5H3 |
| InChI Key | KUBCFNJIKFBWBC-UHFFFAOYSA-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 | 2.50 |
| There are no found synonyms. |
![2D Structure of (6-Ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1f73aa40-8548-11ee-a16a-37b3fc66b9c5.jpg "2D Structure of (6-Ethenyl-6,8-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,9a-hexahydrocycloocta[b]furan-4-yl) 2-(hydroxymethyl)but-2-enoate")
| 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 | 97.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.70% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.85% | 91.07% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.80% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.26% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.14% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.84% | 95.50% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.42% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.15% | 91.24% |
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.
| Stevia jujuyensis |
| PubChem | 162891086 |
| LOTUS | LTS0209945 |
| wikiData | Q105146051 |