[(8S)-4-(3-methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] propanoate
| Internal ID | 55a1ca3d-eb34-4087-8a6f-afffcd13109e |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(8S)-4-(3-methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1COC2=C(C(=O)OC3=CC=CC1=C32)CC=C(C)C |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1COC2=C(C(=O)OC3=CC=CC1=C32)CC=C(C)C |
| InChI | InChI=1S/C19H20O5/c1-4-16(20)23-15-10-22-18-13(9-8-11(2)3)19(21)24-14-7-5-6-12(15)17(14)18/h5-8,15H,4,9-10H2,1-3H3/t15-/m1/s1 |
| InChI Key | HLGOQJMZWVUWIB-OAHLLOKOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O5 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of [(8S)-4-(3-methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3246a570-8740-11ee-9fbf-1fb2764b810b.jpg "2D Structure of [(8S)-4-(3-methylbut-2-enyl)-3-oxo-2,6-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-8-yl] propanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.37% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.13% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.48% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.91% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.28% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.13% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.04% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.72% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.19% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.10% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.99% | 100.00% |
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.
| Bothriocline longipes |
| PubChem | 162892273 |
| LOTUS | LTS0210771 |
| wikiData | Q105030145 |