Aldosterone (CED0000952)

Record Information
Version1.0
Creation Date2016-05-25 18:08:00 UTC
Update Date2026-05-14 18:09:30 UTC
Accession NumberCHEM021604
Identification
Common NameAldosterone
ClassSmall Molecule
Description
Aldosterone (C21H28O5) is a compound with an average molecular weight of 360.44 g/mol. Aldosterone belongs to the hydroxysteroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound acts as an agonist or blocker for three protein targets: the Mineralocorticoid receptor (NR3C2), the Glucocorticoid receptor (NR3C1), and Solute carrier family 12 member 1 (SLC12A1). The substance is found in or released from 27 recorded sources, including medical devices from the healthcare, pharmaceuticals & veterinary products sector; drinking water from the drinking water & water supply sector; synthetic textiles, carpets and rugs from the textiles, leather & furnishings sector; and food packaging and food preservation from the food, food processing & cookware sector. Other sources include perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and other smoking requisites from household cleaning & consumer products, as well as batteries, capacitors, cell phones, wires and cables, and printed circuit boards from electrical & electronic equipment. Recorded exposure routes include touch, oral, and inhalation. Aldosterone is associated with several health effects, including essential hypertension (PMC11010091), an increase in inflammation (PMC9622620), an increase in blood pressure (PMC9622620), an increase in stroke (PMC9622620), and an increase in atherosclerosis (PMC11351257). Furthermore, blood levels of the compound are elevated in cases of hypertension (PMC5552154) and heart failure (PMC3570174).
Contaminant Type
  • PFAS
Chemical Structure
Synonyms
ValueSource
(+)-AldosteroneHMDB
(11b)-11,21-Dihydroxy-3,20-dioxo-pregn-4-en-18-alHMDB
(11beta)-11,21-Dihydroxy-3,20-dioxo-pregn-4-en-18-alHMDB
11,21-Dihydroxy-3,20-dioxopregn-4-en-18-alHMDB
11-Hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-carbaldehydeHMDB
11b,21-Dihydroxy-3,20-dioxo-pregn-4-en-18-alHMDB
11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-alHMDB
11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-alHMDB
11beta,21-Dihydroxy-3,20-dioxo-pregn-4-en-18-alHMDB
11beta,21-Dihydroxypregn-4-ene-3,18,20-trioneHMDB
18-Formyl-11beta,21-dihydroxy-4-pregnene-3,20-dioneHMDB
18-OxocorticosteroneHMDB
AldocortenHMDB
AldocorteneHMDB
AldocortinHMDB
AldosteronumHMDB
D-AldosteroneHMDB
delta-AldosteroneHMDB
ElectrocortinHMDB
ElektrocortinHMDB
Reichstein XHMDB
Chemical FormulaC21H28O5
Average Molecular Mass360.444 g/mol
Monoisotopic Mass360.194 g/mol
CAS Registry Number52-39-1
IUPAC Name(2R,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde
Traditional Name(2R,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-15-carbaldehyde
SMILESC[C@]12CCC(=O)C=C1CCC1C3CC[C@H](C(=O)CO)[C@]3(C[C@H](O)C21)C=O
InChI IdentifierInChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14?,15?,16-,17+,19?,20+,21-/m1/s1
InChI KeyPQSUYGKTWSAVDQ-SRPWZAMTSA-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
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • 20-oxosteroid
  • Pregnane-skeleton
  • 18-oxosteroid
  • 3-oxo-delta-4-steroid
  • 3-oxosteroid
  • Oxosteroid
  • 11-beta-hydroxysteroid
  • 11-hydroxysteroid
  • Delta-4-steroid
  • Cyclohexenone
  • Cyclic alcohol
  • Alpha-hydroxy ketone
  • Ketone
  • Secondary alcohol
  • Cyclic ketone
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Primary alcohol
  • Aldehyde
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.15 g/LALOGPS
logP1.54ALOGPS
logP1.06ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.82ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area91.67 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity96.79 m³·mol⁻¹ChemAxon
Polarizability38.77 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 Spectrumsplash10-0fac-1819000000-0b50da8505c74770718eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0553-1610900000-d3811f7824c7bb3be5f9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ox-0009000000-eaba9dd7aea85d496f50Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01tc-0219000000-7247d6fc103cd84f62faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0540-4494000000-f1432f7c464b86003cd4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0009000000-e56c87d6074fb6487b17Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-1019000000-bfed6380c146561bfa02Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9085000000-f708fe69e1df3e835b6fNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2113.0Log mg/kg[1200:3800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
hypertensionelevated_in_blood_inincreasePMC5552154
blood pressureassociated_withincreasePMC9622620
inflammationassociated_withincreasePMC9622620
strokeassociated_withincreasePMC9622620
atherosclerosisassociated_withincreasePMC11351257
heart failureelevated_in_blood_inincreasePMC3570174
essential hypertensionassociated_withNot AvailablePMC11010091
primary hyperaldosteronismassociated_withNot AvailablePMC5552154
primary hyperaldosteronismelevated_in_blood_inNot AvailablePMC1492602
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
233BrushesPersonal care & cosmeticsNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mineralocorticoid receptor structureClick to view 3D structureMineralocorticoid receptorP08235HumansPredicted (SEA)0.0778492
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)0.155698
Corticosteroid-binding globulin structureClick to view 3D structureCorticosteroid-binding globulinP08185HumansPredicted (SEA)0.0778492
Click to view 3D structureSolute carrier family 22 member 3O88446Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)4.9045
Glucocorticoid receptor structureClick to view 3D structureGlucocorticoid receptorP04150HumansPredicted (SEA)9.03051
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)14.48
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)3.81461
Click to view 3D structure11-beta-hydroxysteroid dehydrogenase type 2P80365HumansPredicted (SEA)2.10193
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)0.155698
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)1.24559
Progesterone receptor structureClick to view 3D structureProgesterone receptorP06401HumansPredicted (SEA)14.3243
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)27.7922
Steroid 17-alpha-hydroxylase/17,20 lyase structureClick to view 3D structureSteroid 17-alpha-hydroxylase/17,20 lyaseP05093HumansPredicted (SEA)8.64126
Click to view 3D structureGlucocorticoid receptorP06536Rattus norvegicusPredicted (SEA)4.98235
Click to view 3D structureGlucocorticoid receptorP06537Mus musculusPredicted (SEA)2.02408
Click to view 3D structureAndrogen receptorP19091Mus musculusPredicted (SEA)3.50322
11-beta-hydroxysteroid dehydrogenase 1 structureClick to view 3D structure11-beta-hydroxysteroid dehydrogenase 1P28845HumansPredicted (SEA)11.4438
3-oxo-5-alpha-steroid 4-dehydrogenase 2 structureClick to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 2P31213HumansPredicted (SEA)4.12601
Click to view 3D structure3-oxo-5-alpha-steroid 4-dehydrogenase 1P18405HumansPredicted (SEA)3.50322
Click to view 3D structureMineralocorticoid receptorP22199Rattus norvegicusPredicted (SEA)0.389246
Solute carrier family 22 member 1 structureClick to view 3D structureSolute carrier family 22 member 1O15245HumansPredicted (SEA)1.24559
Solute carrier family 22 member 3 structureClick to view 3D structureSolute carrier family 22 member 3O75751HumansPredicted (SEA)0.467095
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)41.2601
G-protein coupled bile acid receptor 1 structureClick to view 3D structureG-protein coupled bile acid receptor 1Q8TDU6HumansPredicted (SEA)37.679
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0000037
FooDB IDFDB021883
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID38397
BioCyc IDNot Available
METLIN ID418
PDB IDNot Available
Wikipedia LinkAldosterone
Chemspider ID24774738
ChEBI ID27584
PubChem Compound ID24758425
Kegg Compound IDC01780
YMDB IDNot Available
ECMDB IDECMDB24017
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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