(3s,7r)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione (CED0161717)

Record Information
Version1.0
Creation Date2026-08-19 18:44:32 UTC
Update Date2026-08-19 18:44:32 UTC
SynCED IDCED0161717
Secondary Accession Numbers
  • CHEM191667
Identification
Common Name(3s,7r)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
ClassSmall Molecule
Description
(3s,7r)-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione belongs to the furanocoumarins, a subclass of coumarins and derivatives within the organic compounds. This compound has the chemical formula C17H14O6 and an average molecular weight of 314.29 g/mol. It is classified under the superclass of phenylpropanoids and polyketides. The substance has been identified in or released from two recorded sources: electrical and electronic equipment, specifically electric hearing aids, as well as food, food processing and cookware, specifically the preparation of vinegar.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC17H14O6
Average Molecular Mass314.290 g/mol
Monoisotopic Mass314.079 g/mol
CAS Registry Number7220-81-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1
InChI KeyWWSYXEZEXMQWHT-WNWIJWBNSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic Effects
  • blue fluorescence colour ?
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
26.0 Log mg/kg [10:47]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
liver cancerAssociated With?Not AvailableLiver cancer, also known as hepatic cancer and primary hepatic cancer, is cancer that starts in the liver. Cancer which has spread from elsewhere to the liver, known as liver metastasis, is more common than that which starts in the liver. Symptoms of liver cancer may include a lump or pain in the right side below the rib cage, swelling of the abdomen, yellowish skin, easy bruising, weight loss and weakness.("Adult Primary Liver Cancer Treatment (PDQ®)–Patient Version". NCI. 6 July 2016. Archived from the original on 2 October 2016. Retrieved 29 September 2016) The leading cause of liver cancer is cirrhosis due to hepatitis B, hepatitis C or alcohol.(PMID: 25530442) The most common types of liver cancer are hepatocellular carcinoma (HCC), which makes up 80% of cases, and cholangiocarcinoma.(World Cancer Report 2014. World Health Organization. 2014. pp. Chapter 5.6. ISBN 978-9283204299) Globally, as of 2010, liver cancer resulted in 754,000 deaths, up from 460,000 in 1990, making it the third leading cause of cancer death after lung and stomach.(PMID: 23245604) In 2012, it represented 7% of cancer diagnoses in men, the 5th most diagnosed cancer that year.(World Cancer Report 2014. International Agency for Research on Cancer, World Health Organization. 2014. ISBN 978-92-832-0432-9)PMC10140874
Exposure Sources
Source IDSourceSectorReference
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyPMC9268381
CEDs000516Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.Electrical & Electronic EquipmentPubChem
CEDs000530Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwarePubChem
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
CEDs00748Animal FeedAgriculture & land managementPMC6071188 , PMC10609407
CEDs00749CornAgriculture & land managementPMC11406339 , PMC8226812
CEDs00751FeedAgriculture & land managementPMC6563260 , PMC8363598
CEDs00755MaizeAgriculture & land managementPMC11598020 , PMC12529245
CEDs00762Broiler FeedAgriculture & land managementPMC8878089
CEDs00765Agricultural ProductsAgriculture & land managementPMC7436008
CEDs00773CropAgriculture & land managementPMC8363598
CEDs00775FeedsAgriculture & land managementPMC13130673
CEDs00820Ground CornAgriculture & land managementPMC6563260
CEDs00831Finished FeedsAgriculture & land managementPMC9866187
CEDs00849Poultry FeedAgriculture & land managementPMC9586162
CEDs00866SoybeanAgriculture & land managementPMC11406339
CEDs00869Corn SamplesAgriculture & land managementPMC10380067
CEDs00885Corn SilageAgriculture & land managementPMC6917664
CEDs00939Agricultural ProduceAgriculture & land managementPMC8363598
CEDs00974Corn MealAgriculture & land managementPMC5408221
CEDs00984Maize SilageAgriculture & land managementPMC6071188
CEDs01015Soybean SeedsAgriculture & land managementPMC7827145
CEDs01143DietFood, food processing & cookwarePMC8074160
CEDs01144FoodFood, food processing & cookwarePMC8363598 , PMC8224785
CEDs01148MilkFood, food processing & cookwarePMC8822143
CEDs01157FoodsFood, food processing & cookwarePMC9914209
CEDs01160CerealsFood, food processing & cookwarePMC5408221 , PMC13257253
CEDs01165Tea SamplesFood, food processing & cookwarePMC10536045
CEDs01168Food ProductsFood, food processing & cookwarePMC12469425
CEDs01183WheatFood, food processing & cookwarePMC11739521 , PMC13005247
CEDs01187RiceFood, food processing & cookwarePMC11406339 , PMC12567597
CEDs01193Dairy FeedFood, food processing & cookwarePMC7232242
CEDs01197Vegetable OilsFood, food processing & cookwarePMC5063913 , PMC13257253
CEDs01201DietsFood, food processing & cookwarePMC4108760
CEDs01202Olive OilFood, food processing & cookwarePMC10140874 , PMC8619327
CEDs01213FoodstuffsFood, food processing & cookwarePMC7828551 , PMC6962185
CEDs01224Brown RiceFood, food processing & cookwarePMC11406339
CEDs01230Wheat SamplesFood, food processing & cookwarePMC11209361
CEDs01237Fish MuscleFood, food processing & cookwarePMC7232351
CEDs01292Rice Bran OilFood, food processing & cookwarePMC8619327
CEDs01293BuckwheatFood, food processing & cookwarePMC11406339
CEDs01298Food MatricesFood, food processing & cookwarePMC13257253
CEDs01303Rice BranFood, food processing & cookwarePMC11769259 , PMC12567597
CEDs01315Processed FoodFood, food processing & cookwarePMC13098440
CEDs01329SpicesFood, food processing & cookwarePMC12845980
CEDs01331Staple FoodsFood, food processing & cookwarePMC9914209
CEDs01334Cereal ProductsFood, food processing & cookwarePMC13052067
CEDs01339Grape JuiceFood, food processing & cookwarePMC7828551
CEDs01345Milk SamplesFood, food processing & cookwarePMC8292487 , PMC10458747
CEDs01355Orange JuiceFood, food processing & cookwarePMC6096699
CEDs01373Goat MilkFood, food processing & cookwarePMC8292487
CEDs01399Food CropsFood, food processing & cookwarePMC10140874
CEDs01429Soy SauceFood, food processing & cookwarePMC9555343
CEDs01577Paddy RiceFood, food processing & cookwarePMC11769259
CEDs01579Dairy FeedsFood, food processing & cookwarePMC6071188
CEDs01688Dairy Feed SamplesFood, food processing & cookwarePMC6071188
CEDs01709Egg SamplesFood, food processing & cookwarePMC6265989
CEDs01761Cooked RiceFood, food processing & cookwarePMC3709277
CEDs02255WaterAquatic systems & sedimentsPMC12037664
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.302
Statistical Significance
0.1391
Supporting Reference Compounds
332
E-value
1082.96
Serine/threonine-protein kinase/endoribonuclease IRE1 structureClick to view 3D structureSerine/threonine-protein kinase/endoribonuclease IRE1Q9EQY0Mus musculusPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
13.7015
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.302
Statistical Significance
0.1327
Supporting Reference Compounds
242
E-value
1032.9
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.232
Applicability Domain
0.302
Statistical Significance
0.057
Supporting Reference Compounds
92
E-value
443.585
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.231
Applicability Domain
0.247 Low confidence
Statistical Significance
0.0589
Supporting Reference Compounds
127
E-value
458.61
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.228
Applicability Domain
0.247 Low confidence
Statistical Significance
0.2576
Supporting Reference Compounds
407
E-value
2005.24
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.235 Low confidence
Statistical Significance
0.2907
Supporting Reference Compounds
298
E-value
2263.15
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.235 Low confidence
Statistical Significance
0.3558
Supporting Reference Compounds
376
E-value
2770.03
Endochitinase A1 structureClick to view 3D structureEndochitinase A1Q873Y0Aspergillus fumigatusPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.219 Low confidence
Statistical Significance
0.0062
Supporting Reference Compounds
1
E-value
48.5779
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.219
Applicability Domain
0.239 Low confidence
Statistical Significance
0.3246
Supporting Reference Compounds
372
E-value
2527.14
Click to view 3D structureAlpha-1A adrenergic receptorP43140Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.235 Low confidence
Statistical Significance
0.2408
Supporting Reference Compounds
208
E-value
1874.3
Click to view 3D structureAlpha-1D adrenergic receptorP23944Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.218
Applicability Domain
0.235 Low confidence
Statistical Significance
0.1362
Supporting Reference Compounds
105
E-value
1060.07
Click to view 3D structureAlpha-1D adrenergic receptorP25100HumansPredicted (SEA)
Prediction Confidence Score
0.214
Applicability Domain
0.232 Low confidence
Statistical Significance
0.325
Supporting Reference Compounds
258
E-value
2529.94
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.247 Low confidence
Statistical Significance
0.092
Supporting Reference Compounds
88
E-value
715.901
Click to view 3D structureAlpha-1B adrenergic receptorP15823Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.235 Low confidence
Statistical Significance
0.1816
Supporting Reference Compounds
130
E-value
1414.05
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.247 Low confidence
Statistical Significance
0.0792
Supporting Reference Compounds
77
E-value
616.722
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.247 Low confidence
Statistical Significance
0.4649
Supporting Reference Compounds
472
E-value
3619.05
Xanthine dehydrogenase/oxidase structureClick to view 3D structureXanthine dehydrogenase/oxidaseP47989HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.247 Low confidence
Statistical Significance
0.0279
Supporting Reference Compounds
37
E-value
216.888
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.247 Low confidence
Statistical Significance
0.2811
Supporting Reference Compounds
193
E-value
2188.58
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.216 Low confidence
Statistical Significance
0.5703
Supporting Reference Compounds
406
E-value
4439.9
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7759
Supporting Reference Compounds
1103
E-value
6040.71
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.222 Low confidence
Statistical Significance
0.7644
Supporting Reference Compounds
823
E-value
5950.87
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.232 Low confidence
Statistical Significance
0.5518
Supporting Reference Compounds
386
E-value
4295.64
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.232 Low confidence
Statistical Significance
0.5542
Supporting Reference Compounds
340
E-value
4314.4
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.226 Low confidence
Statistical Significance
0.6627
Supporting Reference Compounds
536
E-value
5159.3
Neuroligin-4, X-linked structureClick to view 3D structureNeuroligin-4, X-linkedQ8N0W4HumansKnownNot Available
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available