(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid (CED0078760)

Record Information
Version1.0
Creation Date2026-04-06 09:49:41 UTC
Update Date2026-08-30 11:24:30 UTC
SynCED IDCED0078760
Secondary Accession Numbers
  • CHEM122116
Identification
Common Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
ClassSmall Molecule
Description
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid belongs to the flavonoid glycosides, a subclass of flavonoids within the organic compounds. This compound has the chemical formula C22H20O10 and an average molecular weight of 444.40 g/mol. It is further classified within the superclass of phenylpropanoids and polyketides. The compound is found in or released from 13 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. It is also found in synthetic textiles, carpets and rugs within the textiles, leather and furnishings sector. Other recorded sources include food packaging from the food, food processing and cookware sector, medical devices from the healthcare, pharmaceuticals and veterinary products sector, and lubricants from both the energy, oil and gas sector as well as the industrial manufacturing and chemical processing sector, along with one further sector. Recorded routes of exposure for this substance include touch, oral, and inhalation.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC22H20O10
Average Molecular MassNot Available
Monoisotopic Mass444.106 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI IdentifierInChI=1S/C22H20O10/c1-29-14-5-3-2-4-12(14)16-9-13(23)11-7-6-10(8-15(11)31-16)30-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22?/m0/s1
InChI KeyGIBGBAIGIFSNRL-QAKXDBDYSA-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 RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
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
8893.0 Log mg/kg [5000:16000]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
Exposure Sources
Source IDSourceSectorReference
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)
Prediction Confidence Score
0.38
Applicability Domain
0.467
Statistical Significance
0.002
Supporting Reference Compounds
94
E-value
15.492
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.467
Statistical Significance
0.0033
Supporting Reference Compounds
127
E-value
25.4567
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.408
Statistical Significance
0.0122
Supporting Reference Compounds
372
E-value
95.2096
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.408
Statistical Significance
0.0114
Supporting Reference Compounds
332
E-value
89.0595
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.365
Statistical Significance
0.0049
Supporting Reference Compounds
88
E-value
38.4575
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.365
Statistical Significance
0.0219
Supporting Reference Compounds
407
E-value
170.879
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.4
Statistical Significance
0.0035
Supporting Reference Compounds
90
E-value
26.9358
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.365
Statistical Significance
0.0406
Supporting Reference Compounds
793
E-value
316.379
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA4Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.32
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureNiemann-Pick C1-like 1 proteinA0MJA5Macaca mulattaPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.32
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Large T antigen structureClick to view 3D structureLarge T antigenP03070Simian virus 40Predicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.388
Statistical Significance
0.0017
Supporting Reference Compounds
78
E-value
13.3901
Click to view 3D structureAcetylcholinesteraseP37136Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.4
Statistical Significance
0.0102
Supporting Reference Compounds
95
E-value
79.7176
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.431
Statistical Significance
0.0537
Supporting Reference Compounds
553
E-value
417.972
Interleukin-2 structureClick to view 3D structureInterleukin-2P60568HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.395
Statistical Significance
3.00e-04
Supporting Reference Compounds
15
E-value
2.33548
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.307
Applicability Domain
0.333
Statistical Significance
0.0054
Supporting Reference Compounds
77
E-value
42.4278
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.365
Statistical Significance
0.0145
Supporting Reference Compounds
174
E-value
113.115
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.365
Statistical Significance
0.0162
Supporting Reference Compounds
221
E-value
126.505
ATP-binding cassette sub-family C member 2 structureClick to view 3D structureATP-binding cassette sub-family C member 2Q63120Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.522
Statistical Significance
3.00e-05
Supporting Reference Compounds
12
E-value
0.233548
Click to view 3D structureNPC1-like intracellular cholesterol transporter 1Q6T3U4Mus musculusPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.301
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Multidrug resistance-associated protein 1 structureClick to view 3D structureMultidrug resistance-associated protein 1P33527HumansPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.329
Statistical Significance
0.0034
Supporting Reference Compounds
49
E-value
26.5466
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.295
Applicability Domain
0.308
Statistical Significance
0.0461
Supporting Reference Compounds
406
E-value
358.963
Serine/threonine-protein kinase PLK1 structureClick to view 3D structureSerine/threonine-protein kinase PLK1P53350HumansPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.522
Statistical Significance
0.0952
Supporting Reference Compounds
705
E-value
741.358
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.522
Statistical Significance
0.0125
Supporting Reference Compounds
85
E-value
97.4672
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.31
Statistical Significance
0.16
Supporting Reference Compounds
1274
E-value
1245.9
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.291
Applicability Domain
0.308
Statistical Significance
0.0432
Supporting Reference Compounds
315
E-value
336.464
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available