7-[3-(5,5-Dimethyl-4-oxofuran-2-yl)butoxy]chromen-2-one
| Internal ID | 1f83b58c-4ef6-438e-8ebf-6309ae565cfa |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 7-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]chromen-2-one |
| SMILES (Canonical) | CC(CCOC1=CC2=C(C=C1)C=CC(=O)O2)C3=CC(=O)C(O3)(C)C |
| SMILES (Isomeric) | CC(CCOC1=CC2=C(C=C1)C=CC(=O)O2)C3=CC(=O)C(O3)(C)C |
| InChI | InChI=1S/C19H20O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-7,10-12H,8-9H2,1-3H3 |
| InChI Key | GXTVQAPXQFZGLW-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 3.30 |
| CHEMBL1995684 |
| Dihydrogeiparvarim |
| NSC151655 |
| 7-[3-(5,5-dimethyl-4-oxofuran-2-yl)butoxy]chromen-2-one |
| DTXSID80302498 |
| BDBM50428436 |
| NSC-151655 |
| NCI60_001062 |
| 7-(3-(5,5-Dimethyl-4-oxo-4,5-dihydrofuran-2-yl)butoxy)-2H-chromen-2-one |
![2D Structure of 7-[3-(5,5-Dimethyl-4-oxofuran-2-yl)butoxy]chromen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-3-55-dimethyl-4-oxofuran-2-ylbutoxychromen-2-one.jpg "2D Structure of 7-[3-(5,5-Dimethyl-4-oxofuran-2-yl)butoxy]chromen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3594 | Q16790 | Carbonic anhydrase IX |
890 nM |
Ki |
via Super-PRED
|
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
600 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.24% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.79% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.65% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.59% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.75% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.08% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.90% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.17% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.61% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.46% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.96% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.17% | 89.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.08% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.91% | 83.57% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.14% | 95.71% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.05% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.97% | 96.09% |
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.
| Geijera parviflora |
| PubChem | 289493 |
| LOTUS | LTS0099054 |
| wikiData | Q82047297 |