[(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate
| Internal ID | d94b18b8-e3fc-4490-bc60-02c06c9845f9 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | [(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@@H]1[C@@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C=C(C)C |
| InChI | InChI=1S/C24H28O7/c1-13(2)11-18(26)29-22-20-16(9-7-15-8-10-17(25)28-21(15)20)31-24(5,6)23(22)30-19(27)12-14(3)4/h7-10,12-13,22-23H,11H2,1-6H3/t22-,23-/m0/s1 |
| InChI Key | BOMPXBBNKNYVGU-GOTSBHOMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H28O7 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/913bf5f0-846c-11ee-8fca-d5505da3ee0a.jpg "2D Structure of [(9S,10S)-8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.40% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.67% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.57% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.62% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.14% | 89.67% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.05% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.82% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.81% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.78% | 95.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.71% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.33% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.11% | 99.23% |
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.
| Peucedanum japonicum |
| PubChem | 10342527 |
| LOTUS | LTS0164414 |
| wikiData | Q104939321 |