Digitonin (CED0002032)

Record Information
Version1.0
Creation Date2016-05-22 03:53:33 UTC
Update Date2026-04-03 12:22:21 UTC
SynCED IDCED0002032
Secondary Accession Numbers
  • CHEM017055
Identification
Common NameDigitonin
ClassSmall Molecule
Description
Digitonin is an organic compound with the formula C56H92O29. Digitonin belongs to the steroidal glycosides, a subclass of steroids and steroid derivatives within the organic compounds. With an average molecular weight of 1,229 g/mol, Digitonin is a heavy molecule. This substance is found in or released from two recorded sources: food, food processing and cookware specifically regarding processing fish, as well as electrical and electronic equipment such as antennas.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
DigitinChEBI
Chemical FormulaC56H92O29
Average Molecular Mass1229.323 g/mol
Monoisotopic Mass1228.572 g/mol
CAS Registry Number11024-24-1
IUPAC Name(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Namedigitonin
SMILES[H][C@@]1(O)[C@]2([H])O[C@]3(CC[C@@]([H])(C)CO3)[C@@]([H])(C)[C@]2([H])[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)C[C@]34C)[C@]12[H]
InChI IdentifierInChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1
InChI KeyUVYVLBIGDKGWPX-XJVHMSFUSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroidal glycosides
Direct ParentSteroidal saponins
Alternative Parents
Substituents
  • Steroidal saponin
  • Triterpenoid
  • Spirostane skeleton
  • Oligosaccharide
  • 2-hydroxysteroid
  • 15-hydroxysteroid
  • Hydroxysteroid
  • Glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Oxane
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Polyol
  • Oxacycle
  • Acetal
  • Organoheterocyclic compound
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility16.7 g/LALOGPS
logP-1.3ALOGPS
logP-5ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)11.68ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count29ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area454.67 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity278.17 m³·mol⁻¹ChemAxon
Polarizability126.99 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-9150622132-7e85cf13bbb2eddb4c85Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ot-6211923323-dde610cb728e84e64796Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01wb-6521913403-37bc57ba2d31e9e784c6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9381311021-c26cafb4aef82043a638Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-2953411021-be4a1caa40bfea78e5e9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002e-5903502101-a43ae1e97942a7a9122dNot AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot 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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentNot Available
CEDs000518Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.Electrical & Electronic EquipmentNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.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 EquipmentNot Available
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 & cookwareNot Available
CEDs000551Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.Food, food processing & cookwareNot Available
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 productsNot Available
CEDs000580Manufacture 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 processingNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
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 & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000613Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000616Face Mask Cosmetics?Face mask cosmetics often contain a variety of synthetic chemicals, including preservatives, emulsifiers, and fragrances, which can contribute to chemical contamination.Personal care & cosmeticsNot Available
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 & cosmeticsNot Available
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 & cosmeticsNot Available
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionNot Available
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 processingNot Available
CEDs000729Stamps?Stamps, particularly those produced using synthetic inks and adhesives, can contribute to chemical contamination when disposed of improperly.Paper, pulp & fiber productsNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endo-beta-N-acetylglucosaminidase structureClick to view 3D structureEndo-beta-N-acetylglucosaminidaseQ9ZB22Arthrobacter protophormiaePredicted (SEA)
Prediction Confidence Score
0.292
Applicability Domain
0.292 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Vascular endothelial growth factor receptor 1 structureClick to view 3D structureVascular endothelial growth factor receptor 1P17948HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
1.0
Statistical Significance
0.1736
Supporting Reference Compounds
711
E-value
1351.62
Melanocortin receptor 5 structureClick to view 3D structureMelanocortin receptor 5P33032HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
1.0
Statistical Significance
0.0283
Supporting Reference Compounds
48
E-value
220.08
Click to view 3D structureCMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1P54751Mus musculusPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.267 Low confidence
Statistical Significance
5.10e-04
Supporting Reference Compounds
1
E-value
3.97031
Click to view 3D structureAlpha-amylaseQ7M328Sus scrofa domesticusPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Click to view 3D structureE-selectinP98105Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.242 Low confidence
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
Eukaryotic initiation factor 4A-I structureClick to view 3D structureEukaryotic initiation factor 4A-IP60843Mus musculusPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.248 Low confidence
Statistical Significance
1.10e-04
Supporting Reference Compounds
2
E-value
0.856341
CD44 antigen structureClick to view 3D structureCD44 antigenP16070HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.236 Low confidence
Statistical Significance
7.40e-04
Supporting Reference Compounds
1
E-value
5.76084
CD44 antigen structureClick to view 3D structureCD44 antigenP15379Mus musculusPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.236 Low confidence
Statistical Significance
7.40e-04
Supporting Reference Compounds
1
E-value
5.76084
Click to view 3D structureN-acetyllactosaminide alpha-1,3-galactosyltransferaseP50127Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.23 Low confidence
Statistical Significance
0.0016
Supporting Reference Compounds
1
E-value
12.5337
Heparanase structureClick to view 3D structureHeparanaseQ9Y251HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.268 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
11
E-value
3.50322
Sialic acid-binding Ig-like lectin 7 structureClick to view 3D structureSialic acid-binding Ig-like lectin 7Q9Y286HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.216 Low confidence
Statistical Significance
2.70e-04
Supporting Reference Compounds
1
E-value
2.10193
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.223 Low confidence
Statistical Significance
0.0701
Supporting Reference Compounds
54
E-value
545.645
Fibroblast growth factor 2 structureClick to view 3D structureFibroblast growth factor 2P09038HumansPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.24 Low confidence
Statistical Significance
5.20e-04
Supporting Reference Compounds
9
E-value
4.04816
Gap junction beta-2 protein structureClick to view 3D structureGap junction beta-2 proteinP29033HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.242 Low confidence
Statistical Significance
9.30e-04
Supporting Reference Compounds
2
E-value
7.23998
Fibroblast growth factor 1 structureClick to view 3D structureFibroblast growth factor 1P05230HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.24 Low confidence
Statistical Significance
3.50e-04
Supporting Reference Compounds
6
E-value
2.72472
Click to view 3D structureCycloartenol-C-24-methyltransferaseQ9LM02Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.202 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
1
E-value
14.48
Click to view 3D structureSodium/potassium-transporting ATPase subunit alpha-1P50997Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.248 Low confidence
Statistical Significance
7.30e-04
Supporting Reference Compounds
4
E-value
5.68299
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.223 Low confidence
Statistical Significance
0.0088
Supporting Reference Compounds
33
E-value
68.1959
Neurogenic locus notch homolog protein 1 structureClick to view 3D structureNeurogenic locus notch homolog protein 1Q01705Mus musculusPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.195 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
11.5995
Galectin-3 structureClick to view 3D structureGalectin-3P17931HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.258 Low confidence
Statistical Significance
0.0131
Supporting Reference Compounds
23
E-value
101.905
Click to view 3D structureHuman immunodeficiency virus type 1 REVQ77Y21Human immunodeficiency virus 1Predicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.25 Low confidence
Statistical Significance
2.90e-04
Supporting Reference Compounds
4
E-value
2.25763
Click to view 3D structureKiller cell lectin-like receptor subfamily B member 1AP27471Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.215 Low confidence
Statistical Significance
0.0032
Supporting Reference Compounds
2
E-value
24.9118
Click to view 3D structureSolute carrier organic anion transporter family member 1B2Q9QZX8Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.40772
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.19
Applicability Domain
0.21 Low confidence
Statistical Significance
0.0077
Supporting Reference Compounds
21
E-value
59.6325
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00003574
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDigitonin
Chemspider IDNot Available
ChEBI ID27729
PubChem Compound ID6537502
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available