2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00119 |
| Mol. Weight | 196.29 g/mol |
| LogP | 2.62 |
| Water solubility | 0.000724 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 2 |
| Rotatable Bonds | 3 |
| XLogP3-AA | 2.4 |
| Identifiers | |
|---|---|
| Formula | C12H20O2 |
| PubChem CID | 111037 |
| FEMA | 3047 |
| Flavor Profile | Herb, Wax |
| Smiles | CC(=O)OC(C)(C)C1CC=C(C)CC1 |
| InChl Key | IGODOXYLBBXFDW-UHFFFAOYSA-N |
| InChl | InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 |
| CAS Registry Number | 8007-35-0, 80-26-2, 10581-37-0 |
| IUPAC Systematic Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate |
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 |
|---|---|---|---|---|---|
| Lily Magnolia Buds Equivalent plant: Magnolia lili | Xin Yi (辛夷) | Magnoliae Flos | 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 . S c h n w i t z R , M e r k L , Z i e g l e r H . N a t u r a l l y o c c u r r i n g m o n o t e r p e n o i d s i n n e e d l e s o f P i c e a a b i e s ( L . ) K a r s t [ J ] . T r e e s , 1 9 8 7 , 1 ( 2 ) : 8 8 - 9 3 .
2 . K i l i c A , A l t u n t a s E . W o o d a n d b a r k v o l a t i l e c o m p o u n d s o f L a u r u s n o b i l i s L [ J ] . H o l z a l s R o h - u n d W e r k s t o f f , 2 0 0 6 , 6 4 ( 4 ) : 3 1 7 - 3 2 0 .