(9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylbutanoate
| Internal ID | 7060a313-d46d-4ce1-b659-ccd0e5869059 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins |
| IUPAC Name | (9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O |
| SMILES (Isomeric) | CCC(C)C(=O)OC1C(C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)O |
| InChI | InChI=1S/C19H22O6/c1-5-10(2)18(22)24-16-14-12(25-19(3,4)17(16)21)8-6-11-7-9-13(20)23-15(11)14/h6-10,16-17,21H,5H2,1-4H3 |
| InChI Key | TWKADGWDAZRLNV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22O6 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.80 |
| (9-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylbutanoate |
| 4'-O-((+)-.alpha.-Methylbutyryl)-cis-khellactone |
![2D Structure of (9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9-hydroxy-88-dimethyl-2-oxo-910-dihydropyrano23-fchromen-10-yl-2-methylbutanoate.jpg "2D Structure of (9-Hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) 2-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.62% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.86% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.29% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.45% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.26% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.15% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.81% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.33% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.26% | 96.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.21% | 85.30% |
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.
| Musineon divaricatum |
| PubChem | 455900 |
| LOTUS | LTS0201361 |
| wikiData | Q105265866 |