(3s,7r)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione (CED0163136)

Record Information

Version

1.0

Creation Date

2026-08-19 18:44:41 UTC

Update Date

2026-08-19 18:44:41 UTC

SynCED ID

CED0163136

Secondary Accession Numbers

CHEM191670

Identification

Common Name

(3s,7r)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione

Class

Small Molecule

Description

(3s,7r)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione belongs to the furanocoumarins, a subclass of coumarins and derivatives within the organic compounds. This compound has the formula C17H14O7 and an average molecular weight of 330.29 g/mol. It is classified under the superclass of phenylpropanoids and polyketides. The substance has been identified in one recorded source: food, food processing & cookware, specifically in the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Mass

330.290 g/mol

Monoisotopic Mass

330.074 g/mol

CAS Registry Number

7241-98-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3/t8-,17+/m0/s1

InChI Key

WPCVRWVBBXIRMA-WNWIJWBNSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

carcinogenic agent (PMC12197428 , PMC9175146 )?A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
metabolite (PMC8224785 )?A chemical produced during metabolism process, as an intermediate or end-product
toxin (PMC8363598 , PMC7020482 )?A chemical substance naturally produced by an organism and poisonous to other organisms
mycotoxin (PMC13421068 , PMC11125880 )?A chemical substance naturally produced by fungi and poisonous to other organisms

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
39.0 Log mg/kg [20:69]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000545	Food 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 & cookware	PubChem
CEDs000548	Preparation 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 & cookware	PubChem
CEDs000580	Manufacture 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 processing	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs00748	Animal Feed	Agriculture & land management	PMC6071188
CEDs00749	Corn	Agriculture & land management	PMC11406339
CEDs00751	Feed	Agriculture & land management	PMC6563260 , PMC8363598
CEDs00755	Maize	Agriculture & land management	PMC12529245
CEDs00762	Broiler Feed	Agriculture & land management	PMC8878089
CEDs00773	Crop	Agriculture & land management	PMC8363598
CEDs00775	Feeds	Agriculture & land management	PMC13130673
CEDs00820	Ground Corn	Agriculture & land management	PMC6563260
CEDs00831	Finished Feeds	Agriculture & land management	PMC9866187
CEDs00849	Poultry Feed	Agriculture & land management	PMC9586162
CEDs00866	Soybean	Agriculture & land management	PMC11406339
CEDs00939	Agricultural Produce	Agriculture & land management	PMC8363598
CEDs00974	Corn Meal	Agriculture & land management	PMC5408221
CEDs00984	Maize Silage	Agriculture & land management	PMC6071188
CEDs01015	Soybean Seeds	Agriculture & land management	PMC7827145
CEDs01144	Food	Food, food processing & cookware	PMC8363598 , PMC8224785
CEDs01148	Milk	Food, food processing & cookware	PMC8822143
CEDs01157	Foods	Food, food processing & cookware	PMC9914209
CEDs01160	Cereals	Food, food processing & cookware	PMC13257253
CEDs01165	Tea Samples	Food, food processing & cookware	PMC10536045
CEDs01168	Food Products	Food, food processing & cookware	PMC12469425
CEDs01183	Wheat	Food, food processing & cookware	PMC11739521
CEDs01187	Rice	Food, food processing & cookware	PMC11406339 , PMC6872864
CEDs01197	Vegetable Oils	Food, food processing & cookware	PMC5063913
CEDs01202	Olive Oil	Food, food processing & cookware	PMC8619327
CEDs01213	Foodstuffs	Food, food processing & cookware	PMC7828551 , PMC6962185
CEDs01224	Brown Rice	Food, food processing & cookware	PMC11406339
CEDs01276	Food Samples	Food, food processing & cookware	PMC7435851 , PMC7435851
CEDs01293	Buckwheat	Food, food processing & cookware	PMC11406339
CEDs01303	Rice Bran	Food, food processing & cookware	PMC11769259
CEDs01315	Processed Food	Food, food processing & cookware	PMC13098440
CEDs01329	Spices	Food, food processing & cookware	PMC12845980
CEDs01331	Staple Foods	Food, food processing & cookware	PMC9914209
CEDs01345	Milk Samples	Food, food processing & cookware	PMC8292487 , PMC10458747
CEDs01355	Orange Juice	Food, food processing & cookware	PMC6096699
CEDs01399	Food Crops	Food, food processing & cookware	PMC10140874
CEDs01545	Cereal Samples	Food, food processing & cookware	PMC6071188
CEDs01577	Paddy Rice	Food, food processing & cookware	PMC6872864
CEDs01579	Dairy Feeds	Food, food processing & cookware	PMC6071188 , PMC6071188
CEDs01688	Dairy Feed Samples	Food, food processing & cookware	PMC6071188

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.292 Low confidence Statistical Significance 0.169 Supporting Reference Compounds 332 E-value 1315.34
Click to view 3D structure	Serine/threonine-protein kinase/endoribonuclease IRE1	Q9EQY0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.238 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.4382
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.2262 Supporting Reference Compounds 298 E-value 1761.26
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.25 Low confidence Statistical Significance 0.2822 Supporting Reference Compounds 376 E-value 2196.83
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.292 Low confidence Statistical Significance 0.1879 Supporting Reference Compounds 242 E-value 1463.1
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.292 Low confidence Statistical Significance 0.074 Supporting Reference Compounds 92 E-value 576.006
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.5746 Supporting Reference Compounds 1103 E-value 4473.53
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.2999 Supporting Reference Compounds 386 E-value 2334.62
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.3033 Supporting Reference Compounds 407 E-value 2361.17
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.25 Low confidence Statistical Significance 0.3123 Supporting Reference Compounds 340 E-value 2431.46
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.244 Low confidence Statistical Significance 0.2169 Supporting Reference Compounds 208 E-value 1688.71
Click to view 3D structure	Alpha-1D adrenergic receptor	P23944	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.244 Low confidence Statistical Significance 0.1197 Supporting Reference Compounds 105 E-value 931.777
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.25 Low confidence Statistical Significance 0.2545 Supporting Reference Compounds 258 E-value 1981.18
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.25 Low confidence Statistical Significance 0.5907 Supporting Reference Compounds 823 E-value 4598.63
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.25 Low confidence Statistical Significance 0.3273 Supporting Reference Compounds 372 E-value 2548.24
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.235 Low confidence Statistical Significance 0.0939 Supporting Reference Compounds 127 E-value 731.393
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.25 Low confidence Statistical Significance 0.4077 Supporting Reference Compounds 425 E-value 3173.76
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.244 Low confidence Statistical Significance 0.1517 Supporting Reference Compounds 130 E-value 1181.28
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.25 Low confidence Statistical Significance 0.6169 Supporting Reference Compounds 953 E-value 4802.83
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.242 Low confidence Statistical Significance 0.6826 Supporting Reference Compounds 906 E-value 5314.07
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.25 Low confidence Statistical Significance 0.4805 Supporting Reference Compounds 536 E-value 3740.97
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.254 Low confidence Statistical Significance 0.1403 Supporting Reference Compounds 119 E-value 1091.99
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.25 Low confidence Statistical Significance 0.4297 Supporting Reference Compounds 337 E-value 3345.26
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.25 Low confidence Statistical Significance 0.6333 Supporting Reference Compounds 861 E-value 4930.58
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.25 Low confidence Statistical Significance 0.5219 Supporting Reference Compounds 524 E-value 4062.72