Prednienic acid (CED0000162)

Record Information

Version

1.0

Creation Date

2026-04-03 23:38:55 UTC

Update Date

2026-04-03 23:38:55 UTC

SynCED ID

CED0000162

Secondary Accession Numbers

CHEM069353

Identification

Common Name

Prednienic acid

Class

Small Molecule

Description

Prednienic acid is an organic compound with the formula C20H26O5 and an average molecular weight of 346.42 g/mol. Prednienic acid belongs to the androstane steroids, a subclass of steroids and steroid derivatives within the organic compounds. This substance is categorized under the superclass of lipids and lipid-like molecules. It has been identified in or released from one recorded source, specifically household cleaning and consumer products related to other smoking requisites.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Molecular Mass

346.423 g/mol

Monoisotopic Mass

346.178 g/mol

CAS Registry Number

37927-29-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(O)=O

InChI Identifier

InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/t13-,14+,15+,16+,18-,19-,20-/m1/s1

InChI Key

MCKJPJYRCPANCC-XLXYOEISSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
846.0 Log mg/kg [480:1500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000518	Electrically 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 Equipment	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture 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 processing	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.558 Applicability Domain 0.8 Statistical Significance 4.20e-04 Supporting Reference Compounds 154 E-value 3.26967
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.516 Applicability Domain 0.8 Statistical Significance 2.00e-04 Supporting Reference Compounds 74 E-value 1.55698
Click to view 3D structure	Glucocorticoid receptor	P06536	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.506 Applicability Domain 0.8 Statistical Significance 8.00e-05 Supporting Reference Compounds 26 E-value 0.622794
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.494 Applicability Domain 0.8 Statistical Significance 2.40e-04 Supporting Reference Compounds 21 E-value 1.86838
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.455 Applicability Domain 0.8 Statistical Significance 9.70e-04 Supporting Reference Compounds 119 E-value 7.55137
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.447 Applicability Domain 0.8 Statistical Significance 0.0014 Supporting Reference Compounds 201 E-value 10.5875
Click to view 3D structure	Glucocorticoid receptor	P06537	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.443 Applicability Domain 0.8 Statistical Significance 7.00e-05 Supporting Reference Compounds 10 E-value 0.544945
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.42 Applicability Domain 0.8 Statistical Significance 0.0012 Supporting Reference Compounds 174 E-value 9.73115
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.417 Applicability Domain 0.8 Statistical Significance 0.002 Supporting Reference Compounds 146 E-value 15.6477
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.407 Applicability Domain 0.531 Statistical Significance 9.80e-04 Supporting Reference Compounds 33 E-value 7.62922
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.406 Applicability Domain 0.5 Statistical Significance 0.0013 Supporting Reference Compounds 73 E-value 10.0426
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.398 Applicability Domain 0.5 Statistical Significance 5.80e-04 Supporting Reference Compounds 40 E-value 4.51525
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.368 Applicability Domain 0.8 Statistical Significance 0.003 Supporting Reference Compounds 54 E-value 23.0434
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 2	Q9R1A7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.554 Statistical Significance 2.00e-05 Supporting Reference Compounds 12 E-value 0.155698
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.382 Statistical Significance 0.0012 Supporting Reference Compounds 32 E-value 9.18621
Click to view 3D structure	Fatty acid-binding protein, liver	P02692	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.8 Statistical Significance 2.40e-04 Supporting Reference Compounds 13 E-value 1.86838
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.342 Statistical Significance 0.0054 Supporting Reference Compounds 104 E-value 41.805
Click to view 3D structure	Solute carrier family 22 member 3	O88446	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.366 Statistical Significance 7.40e-04 Supporting Reference Compounds 3 E-value 5.76084
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.382 Statistical Significance 0.0034 Supporting Reference Compounds 76 E-value 26.7023
Click to view 3D structure	Disintegrin and metalloproteinase domain-containing protein 17	P78536	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.8 Statistical Significance 0.0216 Supporting Reference Compounds 166 E-value 168.31
Click to view 3D structure	Solute carrier organic anion transporter family member 1A1	P46720	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.366 Statistical Significance 0.0012 Supporting Reference Compounds 10 E-value 9.41976
Click to view 3D structure	Tyrosine aminotransferase	P04694	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.284 Low confidence Statistical Significance 2.30e-04 Supporting Reference Compounds 2 E-value 1.79053
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.318 Statistical Significance 0.002 Supporting Reference Compounds 19 E-value 15.6477
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.321 Statistical Significance 0.2932 Supporting Reference Compounds 1538 E-value 2282.38
Click to view 3D structure	Glutamine synthetase	P15104	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.8 Statistical Significance 3.40e-04 Supporting Reference Compounds 7 E-value 2.64687