2D Structure
3D Structure
| Properties | |
|---|---|
| PID | PID00023 |
| Mol. Weight | 148.205 g/mol |
| LogP | 2.91 |
| Water solubility | in water at 25 °C is 0.178 g/L. |
| Hydrogen Bond Donor | 0 |
| Hydrogen Bond Acceptor | 1 |
| Rotatable Bonds | 3 |
| XLogP3 | 3.4 |
| Identifiers | |
|---|---|
| Formula | C10H12O |
| PubChem CID | 8815 |
| FEMA | 2411 |
| Flavor Profile | Odor Reminiscent Of Anise (Differing From Anethole); Sweet Taste Reminiscent Of Anise (Differing From Anethole), Floral, Fruit Conifer |
| Smiles | C=CCc1ccc(OC)cc1 |
| InChl Key | ZFMSMUAANRJZFM-UHFFFAOYSA-N |
| InChl | InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3 |
| CAS Registry Number | 140-67-0 |
| IUPAC Systematic Name | 1-methoxy-4-prop-2-enylbenzene |
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 |
|---|---|---|---|---|---|
| Clove Tree | Ding Xiang (丁香) | Caryophylli Flos | Warm,Pungent | Spleen, Stomach, Kidney, Lung | View Graph |
| Common Ginger Dried Rhizome | Gan Jiang (干姜) | Zingiberis Rhizoma | Hot, Pungent | Lung, Spleen, Stomach, Heart, Kidney | View Graph |
| Cassiabarktree Twig | Gui Zhi (桂枝) | Cinnamomi Ramulus | Warm, Pungent, Sweet | Lung, Bladder, Heart | View Graph |
| Black Pepper | Hu Jiao (胡椒) | Piperis Fructus | Hot,Pungent | Large Intestine, Stomach | View Graph |
| Bunge Pricklyash Equivalent plant: Zanthoxylum sch | Hua Jiao (花椒) | Zanthoxyli Pericarpium | Warm,Pungent | Spleen, Stomach, Kidney, Lung | View Graph |
| Villous Amomum Equivalent plant: Amomum xanthioide | Sha Ren (砂仁) | Amomi Fructus | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
| Grassleaved Sweetflag Equivalent plant: Acorus gr | Shi Chang Pu(石菖蒲) | Acori Tatarinowii Rhizoma | Warm, Bitter, Pungent | Spleen, Large Intestine, Stomach, Gallbladder, Three End | View Graph |
| Siebold Wildginger Equivalent plant: Asarum hetero | Xi Xin (细辛) | Asari Radix Et Rhizoma | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
| Fennel Fruit | Xiao Hui Xiang (小茴香) | Foeniculi Fructus | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
| Abelmusk | She Xiang(麝香) | Moschus | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
| Lily Magnolia Buds Equivalent plant: Magnolia lili | Xin Yi (辛夷) | Magnoliae Flos | Warm, Pungent | Lung, Spleen, Stomach | View Graph |
| Shorthorned Epimedium Equivalent plant: Epimedium | Yin Yang Huo (淫羊藿) | Epimedii Folium | Warm, Sweet, Pungent | Liver, Kidney | View Graph |
| Common Ginger Dried Rhizome | Gan Jiang (干姜) | Zingiberis Rhizoma | Hot, Pungent | Lung, Spleen, Stomach, Heart, Kidney | View Graph |
| Cassiabarktree Twig | Gui Zhi (桂枝) | Cinnamomi Ramulus | Warm, Pungent, Sweet | Lung, Bladder, Heart | View Graph |
| Cablin Potchouli | Guang Huo Xiang (广藿香) | Pogostemonis Herba | Minor Warm,Pungent | Lung, Spleen, Stomach | View Graph |
Estragole is a natural constituent of several herbs and spices including sweet basil.Estragole, a common component of herbs and spices,
is a wellknown genotoxic hepatocarcinogen in rodents, whereas its potential toxic effect in humans is still debated. It is a component of various trees and
plants, including turpentine (pine oil), anise, fennel, bay, tarragon, and basil. It is used in the preparation of fragrances.
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 https://en.wikipedia.org/wiki/Terpinene
2 Fahlbusch K G, Hammerschmidt F J, Panten J, et al. Flavors and fragrances[J]. Ullmann's Encyclopedia of Industrial Chemistry, 2003.
3 Alhusainy W, Punt A, Scholz G, et al. Matrix modulation of the bioactivation of estragole by different alkenylbenzene-containing herbs and spices and physiologically based biokinetic modeling of possible in vivo effects[J]. Toxicology Letters, 2011 (205): S40.
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5 SCF (Scientific Committee on Food) (2001), Opinion of the scientific committee on food on estragole (1-allyl-4-methoxybenzene), http://ec.europa.eu/food/fs/sc/scf/out104_en.pdf.
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12 Alhusainy W, Paini A, Punt A, et al. Identification of nevadensin as an important herb-based constituent inhibiting estragole bioactivation and physiology-based biokinetic modeling of its possible in vivo effect[J]. Toxicology and Applied Pharmacology, 2010, 245(2): 179-190.
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