Glycinin (CED0005742)

Record Information
Version1.0
Creation Date2016-05-26 00:45:11 UTC
Update Date2026-04-03 05:05:12 UTC
SynCED IDCED0005742
Secondary Accession Numbers
  • CHEM028855
Identification
Common NameGlycinin
ClassSmall Molecule
Description
Glycinin is an organic compound with the chemical formula C22H22O10 and an average molecular weight of 446.41 g/mol. Glycinin belongs to the isoflavonoid o-glycosides, a subclass of isoflavonoids within the organic compounds. It is further classified under the superclass of phenylpropanoids and polyketides. This compound is found in or released from 14 recorded sources across various sectors. In the energy, oil and gas, and industrial manufacturing and chemical processing sectors, it is associated with lubricants. Within the healthcare, pharmaceuticals and veterinary products sector, it is linked to medical devices. It is found in textiles, leather and furnishings, specifically in synthetic textiles as well as carpets and rugs. In the food, food processing and cookware sector, it is related to food packaging and the preparation of wort. Additionally, it is present in electrical and electronic equipment, including cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. Recorded exposure routes for glycinin include inhalation, oral ingestion, and touch.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
SynonymsNot Available
Chemical FormulaC22H22O10
Average Molecular Mass446.408 g/mol
Monoisotopic Mass446.121 g/mol
CAS Registry Number40246-10-4
IUPAC Name3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
Traditional Nameglycitin
SMILESCOC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1
InChI IdentifierInChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChI KeyOZBAVEKZGSOMOJ-MIUGBVLSSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflavonoid O-glycosides
Direct ParentIsoflavonoid O-glycosides
Alternative Parents
Substituents
  • Isoflavonoid o-glycoside
  • Isoflavonoid-7-o-glycoside
  • Isoflavone
  • Phenolic glycoside
  • Hexose monosaccharide
  • Chromone
  • Glycosyl compound
  • O-glycosyl compound
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Pyranone
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Oxane
  • Heteroaromatic compound
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Acetal
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary alcohol
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP0.83ALOGPS
logP0.3ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity108.31 m³·mol⁻¹ChemAxon
Polarizability44.29 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000j-0190800000-cab2c7b01804bd38a18dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-0090100000-d3feabd529f2dda65825Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-2190000000-d806797f3ab4d7c5d441Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000t-1151900000-b9e238cbe1d3a00a3f1eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-1090200000-bb8d04c00f7c9b4ce097Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-2090000000-d877f4c290b65fac0e2eNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2726.0 Log mg/kg [1500:4800]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
strokeIs Biomarker OfNot AvailableNot AvailablePMC12948907
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
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.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
CEDs000550Preparation Of Wort?The preparation of wort involves the extraction of sugars from malted grains, a crucial step in the brewing process.Food, food processing & cookwarePubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsPubChem
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000617Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
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
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
CEDs00866SoybeanAgriculture & land managementPMC7288071 , PMC7288071
CEDs01210Food SupplementsFood, food processing & cookwarePMC5598277
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Interleukin-2 structureClick to view 3D structureInterleukin-2P60568HumansPredicted (SEA)
Prediction Confidence Score
0.55
Applicability Domain
0.717
Statistical Significance
1.00e-05
Supporting Reference Compounds
15
E-value
0.0778492
Aldehyde dehydrogenase, mitochondrial structureClick to view 3D structureAldehyde dehydrogenase, mitochondrialP05091HumansPredicted (SEA)
Prediction Confidence Score
0.513
Applicability Domain
0.717
Statistical Significance
2.00e-05
Supporting Reference Compounds
24
E-value
0.155698
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.472
Applicability Domain
0.565
Statistical Significance
0.0017
Supporting Reference Compounds
332
E-value
12.923
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.464
Applicability Domain
0.565
Statistical Significance
0.0014
Supporting Reference Compounds
242
E-value
10.6653
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.464
Applicability Domain
0.565
Statistical Significance
0.0025
Supporting Reference Compounds
407
E-value
19.5402
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.42
Applicability Domain
0.486
Statistical Significance
0.0055
Supporting Reference Compounds
472
E-value
43.1285
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.42
Applicability Domain
0.486
Statistical Significance
0.0018
Supporting Reference Compounds
193
E-value
13.8572
Click to view 3D structureAldo-keto reductase family 1 member B1P07943Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.486
Statistical Significance
0.0013
Supporting Reference Compounds
70
E-value
10.1982
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.565
Statistical Significance
0.0076
Supporting Reference Compounds
372
E-value
59.3211
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.475
Statistical Significance
0.013
Supporting Reference Compounds
553
E-value
100.893
Aldo-keto reductase family 1 member B1 structureClick to view 3D structureAldo-keto reductase family 1 member B1P15121HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.432
Statistical Significance
0.0024
Supporting Reference Compounds
84
E-value
18.5281
Type 1 fimbrin D-mannose specific adhesin structureClick to view 3D structureType 1 fimbrin D-mannose specific adhesinP08191Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.358
Applicability Domain
0.42
Statistical Significance
1.20e-04
Supporting Reference Compounds
4
E-value
0.934191
Lectin structureClick to view 3D structureLectinB4EH87Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))Predicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.42
Statistical Significance
1.50e-04
Supporting Reference Compounds
3
E-value
1.16774
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.432
Statistical Significance
0.0029
Supporting Reference Compounds
85
E-value
22.732
Xanthine dehydrogenase/oxidase structureClick to view 3D structureXanthine dehydrogenase/oxidaseP47989HumansPredicted (SEA)
Prediction Confidence Score
0.337
Applicability Domain
0.432
Statistical Significance
0.0012
Supporting Reference Compounds
37
E-value
9.49761
Cytochrome P450 1B1 structureClick to view 3D structureCytochrome P450 1B1Q16678HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.475
Statistical Significance
0.0046
Supporting Reference Compounds
88
E-value
35.9663
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.32
Applicability Domain
0.565
Statistical Significance
0.0041
Supporting Reference Compounds
92
E-value
31.6846
Click to view 3D structureSulfotransferase 1A1P17988Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.456
Statistical Significance
3.60e-04
Supporting Reference Compounds
4
E-value
2.80257
Click to view 3D structureNonstructural protein 5V5TFZ2Dengue virusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.419
Statistical Significance
8.60e-04
Supporting Reference Compounds
14
E-value
6.69503
Click to view 3D structureIntestinal-type alkaline phosphataseP09923HumansPredicted (SEA)
Prediction Confidence Score
0.302
Applicability Domain
0.432
Statistical Significance
0.001
Supporting Reference Compounds
37
E-value
8.17417
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.301
Statistical Significance
2.90e-04
Supporting Reference Compounds
1
E-value
2.25763
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.432
Statistical Significance
0.1366
Supporting Reference Compounds
1274
E-value
1063.65
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.365
Statistical Significance
0.0428
Supporting Reference Compounds
406
E-value
333.273
Dipeptidyl peptidase 4 structureClick to view 3D structureDipeptidyl peptidase 4P27487HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.451
Statistical Significance
0.007
Supporting Reference Compounds
129
E-value
54.8059
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.371
Statistical Significance
0.0224
Supporting Reference Compounds
241
E-value
174.071
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0002219
FooDB IDFDB017323
Phenol Explorer IDNot Available
KNApSAcK IDC00010089
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGlycitin
Chemspider ID10176999
ChEBI ID1097945
PubChem Compound ID12004532
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available