2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00171 |
| Mol. Weight | 100.117 g/mol |
| LogP | 1.1 |
| Water solubility | 66.7 mg/mL at 15 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 2 |
| XLogP3-AA | 0.1 |
| Identifiers | |
|---|---|
| Formula | C5H8O2 |
| PubChem CID | 11747 |
| FEMA | 2841 |
| Flavor Profile | Buttery Diacytl-Like, Fermented Dairy And Creamy, Popcorn Buttery, Sweet Buttery, Creamy, Cheesy, Slightly Toasted Dairy, With A Rich Baked Goods Nuance And Good Mouth Feel; |
| Smiles | CCC(=O)C(C)=O |
| InChl Key | TZMFJUDUGYTVRY-UHFFFAOYSA-N |
| InChl | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
| CAS Registry Number | 600-14-6 |
| IUPAC Systematic Name | pentane-2,3-dione |
Organ Location Map/System Distribution of Pungent Flavor Compounds’ Targets
Note: Known Targets (Gene) from 6952 literatures, DrugBank (http://www.drugbank.ca/), STITCH (http://stitch.embl.de/), ChEMBL (https://www.ebi.ac.uk/chembl/), Therapeutic Target Database (http://bidd.nus.edu.sg/group/ttd/), and Comparative Toxicogenomics Database (CTD, http://ctdbase.org/)
| English Name | Pinyin Name (Chinese Name) | Latin Name | Properties in TCM | merdians | View Graph |
|---|---|---|---|---|---|
| Bush Redpepper | La Jiao (辣椒) | Capsici Fructus | Hot, Pungent | Lung, Spleen, Stomach, Heart, Kidney | View Graph |
Causing epithelial damage in vivo,leads to appreciable epithelial damage in animal inhalation models,2,3-pentanedione (318 ppm) inhalation did not result in severe epithelial damage immediately after exposure,help establish concentration-dependency in the toxic effects of flavorings on human airway epithelium,etc.
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Note: Click anywhere in the blank, you can drag the whole dynamic diagram. Click on a node, you can drag his location to see it more clearly. The blue circle represents pharmacology, toxicology, or daily use. Orange hexagon represents the pungent compounds.
1.Zaccone E J, Goldsmith W T, Shimko M J, et al. Diacetyl and 2, 3-pentanedione exposure of human cultured airway epithelial cells: ion transport effects and metabolism of butter flavoring agents[J]. Toxicology and applied pharmacology, 2015, 289(3): 542-549.