(3s,7r)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione (CED0256153)

Record Information

Version

1.0

Creation Date

2026-08-28 22:34:50 UTC

Update Date

2026-08-28 22:34:50 UTC

SynCED ID

CED0256153

Secondary Accession Numbers

CHEM300929

Identification

Common Name

(3s,7r)-11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-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-1,4,9,11,13(18)-pentaene-17,19-dione belongs to the furanocoumarins, a subclass of coumarins and derivatives within the organic compounds. This compound has the formula C17H12O7 and an average molecular weight of 328.27 g/mol. It is classified within the superclass of phenylpropanoids and polyketides. This substance has been recorded as being found in or released from food, food processing, and cookware, specifically in the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₁₂O₇

Average Molecular Mass

Not Available

Monoisotopic Mass

328.058 g/mol

CAS Registry Number

1165-39-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

InChI Identifier

InChI=1S/C17H12O7/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/h3,5-6,8,17H,2,4H2,1H3/t8-,17+/m0/s1

InChI Key

XWIYFDMXXLINPU-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.
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
18.0 Log mg/kg [10:31]	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
inflammation	Associated With?	increase	Not Available	PMC8363598 , PMC12683134
esophageal carcinoma	Associated With?	increase	Not Available	PMC8363598
stomach carcinoma	Associated With?	increase	Not Available	PMC8363598

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 , PMC6756822
CEDs00762	Broiler Feed	Agriculture & land management	PMC8878089
CEDs00773	Crop	Agriculture & land management	PMC8363598
CEDs00775	Feeds	Agriculture & land management	PMC13130673
CEDs00817	Feed Samples	Agriculture & land management	PMC7896915
CEDs00820	Ground Corn	Agriculture & land management	PMC6563260
CEDs00831	Finished Feeds	Agriculture & land management	PMC9866187
CEDs00849	Poultry Feed	Agriculture & land management	PMC8363598 , PMC9586162
CEDs00866	Soybean	Agriculture & land management	PMC11406339
CEDs00901	Corn Kernels	Agriculture & land management	PMC8363598
CEDs00939	Agricultural Produce	Agriculture & land management	PMC8363598
CEDs00974	Corn Meal	Agriculture & land management	PMC5408221
CEDs00984	Maize Silage	Agriculture & land management	PMC6071188 , PMC6071188
CEDs01144	Food	Food, food processing & cookware	PMC8363598 , PMC8224785
CEDs01148	Milk	Food, food processing & cookware	PMC8822143
CEDs01154	Human Milk	Food, food processing & cookware	PMC12469425
CEDs01157	Foods	Food, food processing & cookware	PMC6970494 , PMC9914209
CEDs01160	Cereals	Food, food processing & cookware	PMC13257253
CEDs01162	Dairy Products	Food, food processing & cookware	PMC12469425
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
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
CEDs01476	Polished Rice	Food, food processing & cookware	PMC6872864 , PMC9504649
CEDs01577	Paddy Rice	Food, food processing & cookware	PMC6872864 , PMC9504649
CEDs01688	Dairy Feed Samples	Food, food processing & cookware	PMC6071188
CEDs02255	Water	Aquatic systems & sediments	PMC12037664

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	UDP-glucuronosyltransferase 1A8	Q9HAW9	Humans	Known	Not Available
Click to view 3D structure	Serine/threonine-protein kinase/endoribonuclease IRE1	Q9EQY0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 1 E-value 20.5522
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.288 Low confidence Statistical Significance 0.1865 Supporting Reference Compounds 332 E-value 1451.97
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.288 Low confidence Statistical Significance 0.2114 Supporting Reference Compounds 242 E-value 1645.5
Click to view 3D structure	Carbonic anhydrase 13	Q8N1Q1	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.288 Low confidence Statistical Significance 0.0844 Supporting Reference Compounds 92 E-value 657.047
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.246 Low confidence Statistical Significance 0.3291 Supporting Reference Compounds 407 E-value 2562.02
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.246 Low confidence Statistical Significance 0.3544 Supporting Reference Compounds 372 E-value 2758.74
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.233 Low confidence Statistical Significance 0.1044 Supporting Reference Compounds 127 E-value 812.746
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.232 Low confidence Statistical Significance 0.7018 Supporting Reference Compounds 1103 E-value 5463.54
Click to view 3D structure	Albumin	P02768	Humans	Known	Not Available
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.239 Low confidence Statistical Significance 0.7409 Supporting Reference Compounds 906 E-value 5767.69
Click to view 3D structure	Endochitinase A1	Q873Y0	Aspergillus fumigatus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.211 Low confidence Statistical Significance 0.0092 Supporting Reference Compounds 1 E-value 71.6213
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.233 Low confidence Statistical Significance 0.5597 Supporting Reference Compounds 536 E-value 4357.14
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.23 Low confidence Statistical Significance 0.7204 Supporting Reference Compounds 823 E-value 5608.02
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.23 Low confidence Statistical Significance 0.5248 Supporting Reference Compounds 376 E-value 4085.6
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.23 Low confidence Statistical Significance 0.4655 Supporting Reference Compounds 298 E-value 3623.57
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.23 Low confidence Statistical Significance 0.4871 Supporting Reference Compounds 340 E-value 3792.27
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.23 Low confidence Statistical Significance 0.4875 Supporting Reference Compounds 386 E-value 3794.84
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.23 Low confidence Statistical Significance 0.4049 Supporting Reference Compounds 258 E-value 3151.8
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.23 Low confidence Statistical Significance 0.7469 Supporting Reference Compounds 686 E-value 5814.25
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.254 Low confidence Statistical Significance 0.1195 Supporting Reference Compounds 88 E-value 930.143
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.23 Low confidence Statistical Significance 0.6892 Supporting Reference Compounds 506 E-value 5365.21
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.25 Low confidence Statistical Significance 0.2331 Supporting Reference Compounds 119 E-value 1814.74
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.23 Low confidence Statistical Significance 0.5801 Supporting Reference Compounds 425 E-value 4515.72
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.23 Low confidence Statistical Significance 0.7574 Supporting Reference Compounds 953 E-value 5896.46
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.244 Low confidence Statistical Significance 0.9222 Supporting Reference Compounds 1245 E-value 7179.49
Click to view 3D structure	Cytochrome P450 1A1	P04798	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.254 Low confidence Statistical Significance 0.1072 Supporting Reference Compounds 77 E-value 834.933