Paramethasone (CED0015869)

Record Information
Version1.0
Creation Date2016-05-25 18:27:17 UTC
Update Date2026-08-21 22:47:56 UTC
SynCED IDCED0015869
Secondary Accession Numbers
  • CHEM022300
Identification
Common NameParamethasone
ClassSmall Molecule
Description
Paramethasone is an organic compound with the formula C22H29FO5 and an average molecular weight of 392.46 g/mol. Paramethasone belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound is found in or released from two recorded sources: non-electric simulated smoking devices used in household cleaning and consumer products, and electrical and electronic equipment, specifically conductors or conductive bodies characterized by the conductive materials. Regarding its biological activity, paramethasone has two recorded protein targets. It acts as an agonist/binder of the glucocorticoid receptor (NR3C1) and interacts with corticosteroid-binding globulin (SERPINA6).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
DillarKegg
Chemical FormulaC22H29FO5
Average Molecular Mass392.461 g/mol
Monoisotopic Mass392.200 g/mol
CAS Registry Number53-33-8
IUPAC Name(1S,2R,8S,10S,11S,13R,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one
Traditional Nameparamethasone
SMILES[H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@]([H])(F)C2=CC(=O)C=C[C@]12C
InChI IdentifierInChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1
InChI KeyMKPDWECBUAZOHP-AFYJWTTESA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • 21-hydroxysteroid
  • Progestogin-skeleton
  • 20-oxosteroid
  • Pregnane-skeleton
  • Halo-steroid
  • 3-oxo-delta-1,4-steroid
  • 6-halo-steroid
  • 3-oxosteroid
  • Oxosteroid
  • 11-beta-hydroxysteroid
  • 11-hydroxysteroid
  • 17-hydroxysteroid
  • Delta-1,4-steroid
  • Cyclic alcohol
  • Tertiary alcohol
  • Alpha-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Cyclic ketone
  • Organic oxygen compound
  • Organohalogen compound
  • Organofluoride
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Alkyl halide
  • Alkyl fluoride
  • Alcohol
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility0.14 g/LALOGPS
logP1.51ALOGPS
logP1.3ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.45ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.79 m³·mol⁻¹ChemAxon
Polarizability40.84 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0ab9-4889000000-fdfca86534eb8016e0abNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002f-1502390000-63ed4deca1245ee32b50Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002r-0493000000-fc565c66ca56c86af7ddNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0950000000-70a1aab17f76c5fcc6c7Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0950000000-805290fb42dcaab21e37Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-002r-0493000000-f59b2722da7605d52005Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0006-0019000000-ce7ee88fe5e0a24a530fNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-009j-0691000000-e917de13bb16a70ebd2eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dj-0980000000-87224e28e0edacb42ab9Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00dj-0980000000-9d7ddf8f142daadc51b4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004l-0009000000-87a9b90b000977531065Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-0019000000-ac9995fad08b5e1d4231Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0909-1894000000-9f47aecacec80f696ef6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0009000000-e1202a475a6a7e15feb7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05uu-1009000000-9b9fd8fa3406dd339206Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-8219000000-fb6d379fefbf897d57e6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-054o-0009000000-93e0451ac31eee1fa614Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0119000000-b2cfd69f7dbad91e87f2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00xs-4696000000-5681127047816df0d527Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03e9-0009000000-d30df5b0b49fbf794e24Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0009000000-69aa765ae6056cffa05bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0v0r-0019000000-b3b3df8822a313f2c39fNot AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
618.0 Log mg/kg [350:1100]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000559Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.Household cleaning & consumer productsPubChem
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
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
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 & cosmeticsPubChem
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 & 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
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 & 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
CEDs000649Pins Clothes?Pins Clothes can serve as a potential source of synthetic chemical contamination due to the use of various synthetic fibers and finishes in textile production.Textiles, leather & furnishingsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.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
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 productsPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)
Prediction Confidence Score
0.483
Applicability Domain
0.597
Statistical Significance
9.80e-04
Supporting Reference Compounds
154
E-value
7.62922
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)
Prediction Confidence Score
0.417
Applicability Domain
0.5
Statistical Significance
0.001
Supporting Reference Compounds
74
E-value
8.09632
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)
Prediction Confidence Score
0.416
Applicability Domain
0.5
Statistical Significance
0.0016
Supporting Reference Compounds
119
E-value
12.6894
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP06536Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.412
Applicability Domain
0.5
Statistical Significance
4.00e-04
Supporting Reference Compounds
26
E-value
3.11397
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.5
Statistical Significance
6.20e-04
Supporting Reference Compounds
40
E-value
4.82665
Click to view 3D structureNuclear receptor subfamily 1 group I member 2Q9R1A7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.38
Applicability Domain
0.597
Statistical Significance
2.00e-05
Supporting Reference Compounds
12
E-value
0.155698
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.347
Applicability Domain
0.479
Statistical Significance
0.0062
Supporting Reference Compounds
201
E-value
47.9551
Click to view 3D structureTyrosine aminotransferaseP04694Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.337
Statistical Significance
1.40e-04
Supporting Reference Compounds
2
E-value
1.08989
Androgen receptor structureClick to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.325
Applicability Domain
0.427
Statistical Significance
0.003
Supporting Reference Compounds
73
E-value
23.0434
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.479
Statistical Significance
0.0019
Supporting Reference Compounds
21
E-value
15.1027
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.479
Statistical Significance
0.0076
Supporting Reference Compounds
174
E-value
59.0876
Pyruvate carboxylase, mitochondrial structureClick to view 3D structurePyruvate carboxylase, mitochondrialP11498HumansPredicted (SEA)
Prediction Confidence Score
0.316
Applicability Domain
0.5
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.5
Statistical Significance
0.0068
Supporting Reference Compounds
146
E-value
53.2489
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.345
Statistical Significance
0.0308
Supporting Reference Compounds
258
E-value
239.464
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP06537Mus musculusPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.479
Statistical Significance
6.70e-04
Supporting Reference Compounds
10
E-value
5.2159
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.27
Applicability Domain
0.351
Statistical Significance
0.0035
Supporting Reference Compounds
33
E-value
26.9358
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.291 Low confidence
Statistical Significance
0.331
Supporting Reference Compounds
681
E-value
2576.65
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.479
Statistical Significance
0.0163
Supporting Reference Compounds
54
E-value
126.816
Protein kinase C eta type structureClick to view 3D structureProtein kinase C eta typeP24723HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.291 Low confidence
Statistical Significance
0.1003
Supporting Reference Compounds
145
E-value
781.139
Protein kinase C epsilon type structureClick to view 3D structureProtein kinase C epsilon typeQ02156HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.291 Low confidence
Statistical Significance
0.1443
Supporting Reference Compounds
189
E-value
1123.52
Protein kinase C alpha type structureClick to view 3D structureProtein kinase C alpha typeP17252HumansPredicted (SEA)
Prediction Confidence Score
0.236
Applicability Domain
0.291 Low confidence
Statistical Significance
0.1556
Supporting Reference Compounds
258
E-value
1211.1
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.291 Low confidence
Statistical Significance
0.4681
Supporting Reference Compounds
797
E-value
3644.2
Rho-associated protein kinase 2 structureClick to view 3D structureRho-associated protein kinase 2O75116HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.291 Low confidence
Statistical Significance
0.4963
Supporting Reference Compounds
811
E-value
3863.58
cAMP-dependent protein kinase catalytic subunit alpha structureClick to view 3D structurecAMP-dependent protein kinase catalytic subunit alphaP17612HumansPredicted (SEA)
Prediction Confidence Score
0.23
Applicability Domain
0.291 Low confidence
Statistical Significance
0.4973
Supporting Reference Compounds
735
E-value
3871.83
Rho-associated protein kinase 1 structureClick to view 3D structureRho-associated protein kinase 1Q13464HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.291 Low confidence
Statistical Significance
0.5452
Supporting Reference Compounds
834
E-value
4244.5
Concentrations
Not Available
External Links
DrugBank IDDB01384
HMDB IDHMDB0015462
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkParamethasone
Chemspider ID5664
ChEBI ID553577
PubChem Compound ID5875
Kegg Compound IDC07413
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available