2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00109 |
| Mol. Weight | 113.178 g/mol |
| LogP | 2.09 |
| Water solubility | 0.00141 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 3 |
| XLogP3 | 2.7 |
| Identifiers | |
|---|---|
| Formula | C5H7NS |
| PubChem CID | 76922 |
| FEMA | 4418 |
| Flavor Profile | Floral,Fat, Fragrant, Mold; Fatty, Green Cheese Aroma, Floral, Bitter, Fruity (Unripe Apple), Pleasant; Camphor Taste, Cheese |
| Smiles | C=CCCN=C=S |
| InChl Key | SKIHGKNFJKJXPX-UHFFFAOYSA-N |
| InChl | InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2 |
| CAS Registry Number | 3386-97-8 |
| IUPAC Systematic Name | 4-isothiocyanatobut-1-ene |
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 |
|---|---|---|---|---|---|
| Brassica juncea | Jie Zi(芥子) | India Mustard Seed | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
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.Hemingway J S, Schofield H J, Vaughan J G. Volatile mustard oils of Brassica juncea seeds[J]. Nature, 1961, 192(4806): 993.