2-Hexanone, 6-(3,4-methylenedioxyphenyl)
| Internal ID | e5eb8431-01cf-43b2-8f50-c3ef72e7a7db |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 6-(1,3-benzodioxol-5-yl)hexan-2-one |
| SMILES (Canonical) | CC(=O)CCCCC1=CC2=C(C=C1)OCO2 |
| SMILES (Isomeric) | CC(=O)CCCCC1=CC2=C(C=C1)OCO2 |
| InChI | InChI=1S/C13H16O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h6-8H,2-5,9H2,1H3 |
| InChI Key | QPVNSWUFYMZFDL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.26 g/mol |
| Exact Mass | 220.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 2.70 |
| QPVNSWUFYMZFDL-UHFFFAOYSA-N |
| 6-(3,4-m ethylenedioxyphenyl)-2-hexanone |
| 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 | 97.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.82% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.72% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.21% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.53% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.15% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.99% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.93% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.98% | 86.33% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.40% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.71% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.46% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.68% | 96.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.34% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.24% | 92.62% |
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.
| Ruta angustifolia |
| Ruta chalepensis |
| PubChem | 529777 |
| LOTUS | LTS0079170 |
| wikiData | Q104396993 |