(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-6-yl)oxyoxane-2-carboxylic acid (CED0086767)

Record Information
Version1.0
Creation Date2026-04-06 09:50:36 UTC
Update Date2026-08-30 03:57:20 UTC
SynCED IDCED0086767
Secondary Accession Numbers
  • CHEM122133
Identification
Common Name(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-6-yl)oxyoxane-2-carboxylic acid
ClassSmall Molecule
Description
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-6-yl)oxyoxane-2-carboxylic acid belongs to the flavonoid glycosides, a subclass of flavonoids within the organic compounds. This compound has the chemical formula C21H18O9 and an average molecular weight of 414.40 g/mol. It is further classified under the superclass of phenylpropanoids and polyketides. The compound has been found in or released from 13 recorded sources across several diverse sectors. In the electrical and electronic equipment sector, it is associated with capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. Within textiles, leather and furnishings, it is found in carpets, rugs, and synthetic textiles. Other recorded sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, food packaging from the food, food processing and cookware sector, and lubricants utilized in both energy, oil and gas as well as industrial manufacturing and chemical processing. One further sector is also recorded. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant Type
  • PFAS
Chemical Structure
SynonymsNot Available
Chemical FormulaC21H18O9
Average Molecular MassNot Available
Monoisotopic Mass414.095 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI IdentifierInChI=1S/C21H18O9/c22-13-9-15(10-4-2-1-3-5-10)29-14-7-6-11(8-12(13)14)28-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-9,16-19,21,23-25H,(H,26,27)/t16-,17-,18+,19-,21?/m0/s1
InChI KeyHNDAUHKJBIZLCM-DAZJWRSOSA-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
3072.0 Log mg/kg [1700:5500]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
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)
Prediction Confidence Score
0.422
Applicability Domain
0.451
Statistical Significance
0.0012
Supporting Reference Compounds
127
E-value
9.34191
Poly [ADP-ribose] polymerase tankyrase-1 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-1O95271HumansPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.451
Statistical Significance
0.0014
Supporting Reference Compounds
94
E-value
10.9767
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
0.451
Statistical Significance
0.0081
Supporting Reference Compounds
221
E-value
62.98
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.388
Applicability Domain
0.451
Statistical Significance
0.0021
Supporting Reference Compounds
88
E-value
16.4262
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.451
Statistical Significance
0.0082
Supporting Reference Compounds
372
E-value
63.9142
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.377
Applicability Domain
0.451
Statistical Significance
0.0078
Supporting Reference Compounds
332
E-value
60.7224
Poly [ADP-ribose] polymerase tankyrase-2 structureClick to view 3D structurePoly [ADP-ribose] polymerase tankyrase-2Q9H2K2HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.451
Statistical Significance
0.0019
Supporting Reference Compounds
90
E-value
14.6357
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.411
Statistical Significance
0.015
Supporting Reference Compounds
793
E-value
116.618
Pyruvate kinase PKM structureClick to view 3D structurePyruvate kinase PKMP14618HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.491
Statistical Significance
5.40e-04
Supporting Reference Compounds
29
E-value
4.20386
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.369
Applicability Domain
0.451
Statistical Significance
0.0088
Supporting Reference Compounds
174
E-value
68.2738
Cytochrome P450 1A1 structureClick to view 3D structureCytochrome P450 1A1P04798HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.386
Statistical Significance
0.0024
Supporting Reference Compounds
77
E-value
18.3724
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.633
Statistical Significance
0.0072
Supporting Reference Compounds
215
E-value
56.285
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.451
Statistical Significance
0.014
Supporting Reference Compounds
407
E-value
109.378
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.451
Statistical Significance
0.0168
Supporting Reference Compounds
472
E-value
130.865
Poly [ADP-ribose] polymerase 1 structureClick to view 3D structurePoly [ADP-ribose] polymerase 1P09874HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.451
Statistical Significance
0.0048
Supporting Reference Compounds
146
E-value
37.1341
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.386
Statistical Significance
0.0099
Supporting Reference Compounds
126
E-value
77.3821
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.356
Statistical Significance
0.0735
Supporting Reference Compounds
1274
E-value
572.425
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.451
Statistical Significance
0.0056
Supporting Reference Compounds
146
E-value
43.6734
Serine/threonine-protein kinase PLK1 structureClick to view 3D structureSerine/threonine-protein kinase PLK1P53350HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.633
Statistical Significance
0.043
Supporting Reference Compounds
705
E-value
334.829
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
0.328
Applicability Domain
0.633
Statistical Significance
2.00e-05
Supporting Reference Compounds
12
E-value
0.155698
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.356
Statistical Significance
0.0359
Supporting Reference Compounds
553
E-value
279.245
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.633
Statistical Significance
0.0044
Supporting Reference Compounds
85
E-value
34.2537
DNA-dependent protein kinase catalytic subunit structureClick to view 3D structureDNA-dependent protein kinase catalytic subunitP78527HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.451
Statistical Significance
0.0093
Supporting Reference Compounds
219
E-value
72.3998
Click to view 3D structureAldo-keto reductase family 1 member B1P16116Bos taurusPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.444
Statistical Significance
0.0016
Supporting Reference Compounds
21
E-value
12.8451
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.393
Statistical Significance
0.0282
Supporting Reference Compounds
406
E-value
219.691
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available