2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00140 |
| Mol. Weight | 218.34 g/mol |
| LogP | 3.7 |
| Water solubility | 0.000132 mol/L at 20 °C |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 1 |
| Rotatable Bonds | 1 |
| XLogP3-AA | 3.9 |
| Identifiers | |
|---|---|
| Formula | C15H22O |
| PubChem CID | 1268142 |
| FEMA | 3166 |
| Flavor Profile | Grapefruit Odor, Grapefruit, Citrus, Orange, Sweet Peely With A Woody Nuance, Powerful, Sweet, Citrus Odor; Grapefruit, Citrus, Orange And Bitter; Grapefruit |
| Smiles | C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1 |
| InChl Key | WTOYNNBCKUYIKC-JMSVASOKSA-N |
| InChl | InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1 |
| CAS Registry Number | 4674-50-4, 28834-25-5 |
| IUPAC Systematic Name | (4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one |
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 |
|---|---|---|---|---|---|
| Sharpleaf Galangal | Yi Zhi (益智) | Fritillariae Thunbergii Bulbus | Warm, Pungent, | Stomach | View Graph |
| Chinese Thorowax Equivalent plant: Bupleurum scorz | Chai Hu(柴胡) | Bupleuri Radix | Minor cold, Pungent, Bitter | Liver, Gallbladder, Lung | View Graph |
| Threeleaf Chastetree Fruit Equivalent plant: Vitex | Man Jing Zi (蔓荆子) | Viticis Fructus | Minor cold, Pungent, Bitter | Liver, Gallbladder, Lung | View Graph |
| Nutgrass Galingale | Xiang Fu (香附) | Cyperi Rhizoma | Neutral, Pungent, Slightly Sweet, Slightly Bitter | Spleen, Liver, Three End | View Graph |
Nootkatone is a natural organic compound and is the most important and expensive aromatic of grapefruit.[1] It is a sesquiterpene and a ketone.
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.Seo E J, Lee D U, Kwak J H, et al. Antiplatelet effects of Cyperus rotundus and its component (+)-nootkatone[J]. Journal of ethnopharmacology, 2011, 135(1): 48-54.
2.He B, Xu F, Xiao F, et al. Neuroprotective effects of nootkatone from Alpiniae oxyphyllae Fructus against amyloid--induced cognitive impairment[J]. Metabolic brain disease, 2018, 33(1): 251-259.
3.https://en.wikipedia.org/wiki/Nootkatone