Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:31 UTC |
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Update date | 2020-02-24 19:10:37 UTC |
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Primary ID | FDB002775 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Aesculetin |
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Description | Aesculetin, also known as cichorigenin or cichoriin aglucon, belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. Aesculetin is found, on average, in the highest concentration within sherry. Aesculetin has also been detected, but not quantified in, several different foods, such as mugworts (Artemisia vulgaris), highbush blueberries (Vaccinium corymbosum), grape wine, beer, and opium poppies (Papaver somniferum). This could make aesculetin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Aesculetin. |
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CAS Number | 305-01-1 |
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Structure | |
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Synonyms | Synonym | Source |
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6,7-Dihydroxy-2H-1-benzopyran-2-one | ChEBI | 6,7-Dihydroxycoumarin | ChEBI | Cichorigenin | ChEBI | Cichoriin aglucon | ChEBI | Cichoriin aglycon | ChEBI | Esculin aglucon | ChEBI | Esculin aglycon | ChEBI | 2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9ci) | HMDB | 6,7-Dihydroxy-2-benzopyrone | HMDB | 6,7-Dihydroxy-2H-chromen-2-one | HMDB | 6,7-Dihydroxy-coumarin | HMDB | 6,7-Dihydroxycoumarin, 8ci | HMDB | Aesculetin (cichorigenin | HMDB | Asculetine | HMDB | Coumarin, 6,7-dihydroxy- esculetin | HMDB | Esculetin | HMDB | Esculetol | HMDB | Esculetol) | HMDB | Aesculetin | ChEBI | 2H-1-Benzopyran-2-one, 6,7-dihydroxy- | biospider | 2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI) | biospider | 6,7-Dihydroxycoumarin, 8CI | db_source | CichorIIn aglucon | biospider | CichorIIn aglycon | biospider | Coumarin, 6, 7-dihydroxy- | biospider | Coumarin, 6,7-dihydroxy- | biospider | Coumarin, 6,7-dihydroxy- Esculetin | biospider | Esculatin | biospider | esculetol) | biospider |
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Predicted Properties | |
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Chemical Formula | C9H6O4 |
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IUPAC name | 6,7-dihydroxy-2H-chromen-2-one |
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InChI Identifier | InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H |
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InChI Key | ILEDWLMCKZNDJK-UHFFFAOYSA-N |
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Isomeric SMILES | OC1=C(O)C=C2C=CC(=O)OC2=C1 |
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Average Molecular Weight | 178.143 |
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Monoisotopic Molecular Weight | 178.026608673 |
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Classification |
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Description | Belongs to the class of organic compounds known as 6,7-dihydroxycoumarins. These are coumarins bearing two hydroxyl groups at positions 6 and 7 of the coumarin skeleton, respectively. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Hydroxycoumarins |
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Direct Parent | 6,7-dihydroxycoumarins |
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Alternative Parents | |
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Substituents | - 6,7-dihydroxycoumarin
- 7-hydroxycoumarin
- Benzopyran
- 1-benzopyran
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 60.68%; H 3.39%; O 35.92% | DFC |
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Melting Point | Mp 270° | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | 353 (e 12000) (MeOH) (Berdy) | DFC |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-004i-6900000000-7b2a54b680eb0245558a | 2015-03-01 | View Spectrum | GC-MS | Aesculetin, non-derivatized, GC-MS Spectrum | splash10-004i-7900000000-22e400291639a7bbb33a | Spectrum | GC-MS | Aesculetin, non-derivatized, GC-MS Spectrum | splash10-004i-7900000000-22e400291639a7bbb33a | Spectrum | Predicted GC-MS | Aesculetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f7k-0900000000-27f017ab7c2ce7d51594 | Spectrum | Predicted GC-MS | Aesculetin, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-4091000000-75f069a0c45a2105bec7 | Spectrum | Predicted GC-MS | Aesculetin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-004i-0900000000-099787543429855740d5 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-004i-0900000000-7463290884843ecedfcd | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-0561-0900000000-51a6f720320ed2c06bad | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-004i-0900000000-293c319b48c0eef0fc1f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-004i-1900000000-c1c544e7e6908455b35a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-055r-9600000000-ab9e766b7e2e6ca68e24 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-004i-0900000000-55055a28076339d9e00c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-057i-0900000000-f1f7d3c5c646263fec5a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0059-0900000000-b32d205aa8377f348f32 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap , negative | splash10-0059-0900000000-c52a5a89a2694dc97b3f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-004i-0900000000-84537a7c4f55946e6814 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-004i-0900000000-6fd1fa0c328428391896 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00di-0900000000-01cff2483b03717e8be3 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00di-0900000000-df8ba2ed269c599a34fd | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-05fr-1900000000-27b50b8924af5378d7b0 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , positive | splash10-004i-0900000000-6e66bee9ed2657fcd00a | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-004i-1900000000-55cc4447de7427b3e5e0 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-004i-0900000000-1b218d16bdf44f9f7e04 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , positive | splash10-00e9-0900000000-f445625d24b1436ba21e | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-96b92caac30fde152f75 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0900000000-d2c3a55e9c5410dcf2c6 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-4900000000-3333d8cac0ad0cd849dd | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-584e96c31f961d05b6d7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-5abbabd3e97d0592e369 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-4900000000-bc43365ec40caf4ed6e9 | 2016-08-03 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 22.53 MHz, DMSO-d6, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 4444764 |
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ChEMBL ID | CHEMBL244743 |
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KEGG Compound ID | C09263 |
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Pubchem Compound ID | 5281416 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | 639 |
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DrugBank ID | Not Available |
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HMDB ID | HMDB30819 |
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CRC / DFC (Dictionary of Food Compounds) ID | CNP29-S:CNP29-S |
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EAFUS ID | Not Available |
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Dr. Duke ID | ESCULETIN|AESCULETIN |
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BIGG ID | Not Available |
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KNApSAcK ID | C00002471 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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5-lipoxygenase inhibitor | 23924 | An agent that blocks the activity of 5-lipoxygenase, an enzyme involved in leukotriene production, reducing inflammation and allergic responses. Therapeutically, it's used to treat asthma, allergies, and inflammatory disorders, such as arthritis, by inhibiting the synthesis of pro-inflammatory leukotrienes. | DUKE | Aldose reductase inhibitor | 48550 | An agent that blocks the activity of aldose reductase, an enzyme involved in glucose metabolism. It reduces oxidative stress and inflammation, commonly used in managing diabetic complications, such as neuropathy, nephropathy, and retinopathy. | DUKE | Analgesic | 35480 | An agent that relieves pain by reducing or blocking pain signals in the brain, commonly used to manage acute or chronic pain, inflammation, and fever, with therapeutic applications in surgery, injury, and disease treatment. | DUKE | Anti-arrhythmic | 38070 | An agent that regulates heart rhythm, correcting irregular heartbeat patterns. Therapeutically, it restores normal cardiac function, commonly used to manage arrhythmias, prevent sudden cardiac death, and treat conditions like atrial fibrillation and ventricular tachycardia. | DUKE | Anti-asthmatic | 49167 | An agent that relieves bronchospasm and inflammation, commonly used to manage asthma symptoms, chronic obstructive pulmonary disease (COPD), and other respiratory disorders, improving lung function and overall respiratory health. | DUKE | Anti bacterial | 33282 | An agent that inhibits the growth of or destroys bacteria, playing a crucial role in preventing and treating infections. Therapeutically, it is used to combat bacterial infections, with key medical applications including treating pneumonia, tuberculosis, and skin infections, as well as preventing surgical site infections and sepsis. | DUKE | Anti capillary-fragility | | An agent that strengthens capillary walls to prevent rupture, reducing bruising and bleeding. It plays a biological role in maintaining vascular integrity, and has therapeutic applications in treating conditions like purpura and hemorrhoids, with key medical uses in preventing and managing microvascular damage. | DUKE | Anti dysenteric | 52217 | An agent that treats and prevents dysentery, reducing inflammation and diarrhea. It is used to manage bacterial, viral, or parasitic infections, and is commonly applied in treating gastrointestinal disorders, such as amoebic dysentery, and other intestinal infections. | DUKE | Anti-escherichic | | An antibody binding to Escherichia-specific targets, playing a role in immune defense. Therapeutically, it is used to combat E. coli infections, with key medical applications in treating urinary tract infections, sepsis, and gastrointestinal diseases. | DUKE | Anti-inflammatory | 35472 | An agent that reduces inflammation, playing a biological role in suppressing immune responses and therapeutic applications in managing pain, swelling, and redness. Key medical uses include treating arthritis, allergies, and autoimmune disorders, as well as relieving symptoms of conditions such as asthma and dermatitis. | DUKE | Anti-mutagenic | | An agent that interferes with the mutagenicity of a substance, preventing DNA damage and mutations. Its biological role is to protect cells from genetic alterations, and it has therapeutic applications in cancer prevention and treatment, as well as key medical uses in reducing the risk of genetic disorders and birth defects. | DUKE | Anti pyretic | 35493 | An agent that reduces fever, commonly used to relieve headache, pain, and discomfort associated with elevated body temperature, and to manage fever in various medical conditions, such as infections and inflammatory diseases. | DUKE | Anti septic | 33281 | An agent that prevents or reduces the growth of microorganisms, such as bacteria, fungi, or viruses, to promote wound healing and prevent infection. Therapeutically, anti septics are used to treat minor cuts, scrapes, and burns, and are commonly applied topically to reduce the risk of infection and promote tissue repair. Key medical uses include wound care, surgical site preparation, and skin infection management. | DUKE | Anti-staphylococcic | 33282 | An agent that combats Staphylococcus infections, playing a crucial role in preventing bacterial growth. Therapeutically, it is used to treat skin and soft tissue infections, respiratory tract infections, and bloodstream infections. Key medical uses include treating methicillin-resistant Staphylococcus aureus (MRSA) and other staphylococcal infections, reducing the risk of infection and promoting wound healing. | DUKE | Cancer preventive | 35610 | An agent that inhibits the development and progression of cancer, reducing tumor formation and growth. It plays a biological role in blocking carcinogenic pathways, and has therapeutic applications in chemoprevention. Key medical uses include reducing the risk of cancer in high-risk individuals and preventing cancer recurrence. | DUKE | Cardiodepressant | 38070 | An agent that slows heart rate and reduces cardiac contractility, used to manage conditions like hypertension, angina, and arrhythmias, reducing the heart's workload and oxygen demand. | DUKE | Choleretic | | An agent that increases bile production and secretion from the liver, enhancing digestion and fat absorption. Therapeutically, it's used to treat gallstones, liver disease, and indigestion, promoting healthy bile flow and liver function. | DUKE | Cosmetic | 64857 | A substance used to enhance physical appearance, with no therapeutic effect. It plays a social and psychological role, boosting self-esteem and confidence. Key uses include skincare, haircare, and makeup, with no direct medical applications, but can have indirect benefits such as improving mental well-being. | DUKE | Cytotoxic | 52209 | An agent that kills or damages cells, playing a biological role in immune responses and therapeutic applications in cancer treatment. Key medical uses include chemotherapy, targeting and destroying cancer cells, and treating certain autoimmune diseases by eliminating harmful cells. | DUKE | Dermatitigenic | | An agent that causes inflammation of the skin (dermatitis), triggering allergic reactions and immune responses. Its biological role involves activating immune cells, leading to skin irritation. Therapeutically, it is used to test skin sensitivity and develop treatments for dermatitis. Key medical uses include diagnosing skin allergies and researching dermatitis treatments. | DUKE | Fungicide | 24127 | An agent that kills or inhibits the growth of fungi, playing a biological role in preventing fungal infections. Therapeutically, it is used to treat fungal diseases, with key medical applications including athlete's foot, ringworm, and candidiasis, as well as agricultural uses to protect crops from fungal damage. | DUKE | Hepatoprotective | 62868 | An agent that protects the liver from damage, promoting liver health and function. It plays a biological role in reducing oxidative stress and inflammation, and has therapeutic applications in managing liver diseases, such as hepatitis and cirrhosis, and key medical uses in treating drug-induced liver injury and toxicities. | DUKE | Hypertensive | | An agent that increases blood pressure, used therapeutically to treat hypotension (low blood pressure) and shock, and medically to manage conditions such as orthostatic hypotension and postural hypotension. | DUKE | Lipoxygenase inhibitor | 35856 | An agent that blocks the activity of lipoxygenase enzymes, reducing inflammation and oxidative stress. Therapeutically, it's used to manage conditions like asthma, atherosclerosis, and cancer, by inhibiting the production of pro-inflammatory leukotrienes. Key medical uses include treating respiratory and cardiovascular diseases. | DUKE | Musculotropic | | An agent that acts on muscle tissue, stimulating muscle activity and contraction. It plays a biological role in regulating muscle tone and movement. Therapeutically, musculotropic agents are used to treat muscle weakness, paralysis, and atrophy, with key medical applications in neurology and physical medicine. | DUKE | Myorelaxant | | An agent that reduces muscle contractility by blocking nerve impulses or decreasing motor end plate excitability, used therapeutically to relieve muscle spasms, tension, and pain, commonly in managing musculoskeletal disorders, anxiety, and insomnia. | DUKE | Pesticide | 25944 | An agent that kills or repels pests, playing a biological role in controlling insect, weed, and fungal populations. Therapeutically, pesticides have limited applications, but some are used to treat ectoparasitic infestations, such as lice and scabies. Key medical uses include topical treatments for head lice and scabies, highlighting their role in managing parasitic infections. | DUKE | Prostaglandin synthesis inhibitor | 35222 | An agent that blocks the production of prostaglandins, reducing inflammation and pain. Therapeutically, it's used to treat conditions like arthritis, menstrual cramps, and fever, commonly found in nonsteroidal anti-inflammatory drugs (NSAIDs). | DUKE | Sunscreen | 52217 | A topical agent that blocks UV radiation, preventing skin damage and reducing the risk of skin cancer. Its therapeutic applications include protection against sunburn, photoaging, and photodermatoses. Key medical uses include prevention of melanoma, basal cell carcinoma, and squamous cell carcinoma, as well as management of photosensitive disorders. | DUKE | UV-screen | 52217 | An agent that absorbs or blocks ultraviolet (UV) radiation, preventing skin damage and reducing risk of skin cancer. It plays a biological role in protecting skin from UV-induced harm. Therapeutically, UV-screens are used to prevent sunburn, photoaging, and skin cancer, with key medical applications in dermatology and preventive care. | DUKE | Xanthine oxidase inhibitor | 35634 | An agent that blocks xanthine oxidase, an enzyme involved in uric acid production, reducing inflammation and oxidative stress. Therapeutically, it's used to treat gout, hyperuricemia, and prevent kidney stones, with key applications in managing cardiovascular disease and improving kidney function. | DUKE | Anti-oxidant | 22586 | An agent that neutralizes free radicals, reducing oxidative stress and cell damage. Its biological role involves protecting cells from harm, and it has therapeutic applications in managing chronic diseases, such as cancer, diabetes, and neurodegenerative disorders, with key medical uses including anti-aging, anti-inflammatory, and cardio protective effects. | CHEBI |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Rothwell JA, Pérez-Jiménez J, Neveu V, Medina-Ramon A, M'Hiri N, Garcia Lobato P, Manach C, Knox K, Eisner R, Wishart D, Scalbert A. (2013) Phenol-Explorer 3.0: a major update of the Phenol-Explorer database to incorporate data on the effects of food processing on polyphenol content. Database, 10.1093/database/bat070.
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