7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
| Internal ID | 6bec7867-a3c3-4403-8fa2-e341bd9d4733 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| SMILES (Canonical) | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C |
| SMILES (Isomeric) | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC[C@H]3C(O3)(C)C |
| InChI | InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3/t16-/m0/s1 |
| InChI Key | GQNWYSYOSQOHAT-INIZCTEOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-2s-33-dimethyloxiran-2-ylmethoxy-8-3-methyl-2-oxobutylchromen-2-one.jpg "2D Structure of 7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.30% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.62% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.95% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.19% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.14% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.80% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.76% | 94.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.19% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.65% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.66% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.01% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 95.56% |
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.
| Citrus trifoliata |
| PubChem | 162902234 |
| LOTUS | LTS0203331 |
| wikiData | Q105015481 |