2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00194 |
| Mol. Weight | 210.317 g/mol |
| LogP | 3.13 |
| Water solubility | 0.000195 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 3 |
| XLogP3 | 3.8 |
| Identifiers | |
|---|---|
| Formula | C13H22O2 |
| PubChem CID | 23617863 |
| FEMA | 2163 |
| Flavor Profile | Fruit |
| Smiles | CCC(=O)OC1CC2CCC1(C2(C)C)C |
| InChl Key | FAFMZORPAAGQFV-OUJBWJOFSA-N |
| InChl | InChI=1S/C13H22O2/c1-5-11(14)15-10-8-9-6-7-13(10,4)12(9,2)3/h9-10H,5-8H2,1-4H3/t9-,10-,13+/m0/s1 |
| CAS Registry Number | 2756-56-1 |
| IUPAC Systematic Name | [(1S,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] propanoate |
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 |
|---|---|---|---|---|---|
| Aristolochia debilis [Syn. Aristolochia longa] | Ma Dou Ling(马兜铃) | Slender Dutchmanspipe Equivalent plant: Aristoloc | Cold,Slightly Pungent,Bitter | Lung,Large Intestine | View Graph |
Isobornyl propionate does not present a concern for genetic toxicity. Isobornyl propionate does not present a concern for skin sensitization. Isobornyl
propionate would not be expected to present a concern for phototoxicity or photoallergenicity. Isobornyl propionate's exposure level is below the Cramer
Class III* TTC value for inhalation expo-sure local effects.
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. Api, A. M., Belsito, D., Bhatia, S., Bruze, M., Calow, P., Dagli, M. L., ... & Lalko, J. F. RIFM fragrance ingredient safety assessment, isobornyl propionate, CAS Registry Number 2756-56-1[J]. Food and chemical toxicology: an international journal published for the British Industrial Biological Research Association, 2016, 97: S216.