[(9R,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate
| Internal ID | 6628b9ef-cffa-43f1-8f16-948c6e3d6db9 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | [(9R,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC(=CC(=O)O[C@@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C)C |
| InChI | InChI=1S/C21H22O7/c1-11(2)10-16(24)27-19-17-14(28-21(4,5)20(19)25-12(3)22)8-6-13-7-9-15(23)26-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m0/s1 |
| InChI Key | VPDWBGHNQKUFNN-VQTJNVASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(9R,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1a006450-870b-11ee-aaa5-559236708a48.jpg "2D Structure of [(9R,10S)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.07% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.45% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.17% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.65% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.42% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.34% | 89.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.72% | 85.30% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
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 | 13592766 |
| LOTUS | LTS0239287 |
| wikiData | Q105290662 |