medrogestone (CED0018195)

Record Information

Version

1.0

Creation Date

2016-06-03 12:56:02 UTC

Update Date

2026-05-14 19:02:42 UTC

Accession Number

CHEM045203

Identification

Common Name

medrogestone

Class

Small Molecule

Description

Medrogestone is an organic compound with the formula C23H32O2 and an average molecular weight of 340.51 g/mol. Medrogestone belongs to the pregnane steroids, a subclass of steroids and steroid derivatives within the organic compounds. It is identified as a ligand of the progesterone receptor (PGR). This compound is found in or released from three recorded sources, including food, food processing and cookware for the treatment of hops, as well as healthcare, pharmaceuticals and veterinary products specifically as progestogens and progestogens and estrogens in combination. The recorded route of exposure for medrogestone is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Biodim brand OF medrogestone	MeSH
Colpro	MeSH
Colprone	MeSH
Medrogestone	MeSH
Medrogestone biodim brand	MeSH
Medrogestone solvay brand	MeSH
Medrogestone wyeth brand	MeSH
Prothil	MeSH
Solvay brand OF medrogestone	MeSH
Wyeth brand OF medrogestone	MeSH

Chemical Formula

C₂₃H₃₂O₂

Average Molecular Mass

340.507 g/mol

Monoisotopic Mass

340.240 g/mol

CAS Registry Number

977-79-7

IUPAC Name

14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

Traditional Name

14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

SMILES

CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3

InChI Key

HCFSGRMEEXUOSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
Oxosteroid
3-oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	4.35	ALOGPS
logP	4.59	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.18	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.6 m³·mol⁻¹	ChemAxon
Polarizability	40.33 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-01r6-2497000000-5b6219da58c003ea0bf7	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0019000000-5c7b78b3c5ef5f73003b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02fw-0297000000-67949901b89f936e0027	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4392000000-93f0a3a9023d74970ab5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-683084a678cb68422e71	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0019000000-26aed5d2995b9778239c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fr-1069000000-318a4acb70b5b3109ba9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0029000000-88da631dc2d815a56145	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002k-0493000000-f852389d9b9d8aab2d96	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-2930000000-79029c59e54a533432dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0009000000-e602c45a1f7271525832	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0049000000-38d4c0be82fcfcaaf00c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-1096000000-aef5d271d440d2504daf	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2247.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
320	Progestogens	Healthcare, pharmaceuticals & veterinary products	Not Available
322	Progestogens and estrogens in combination	Healthcare, pharmaceuticals & veterinary products	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available

Pathways

2 pathways

Medrogestone Drug Metabolism

Medrogestone Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	6.46149
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	4.04816
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	0.856341
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	8.95266
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	8.87481
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	26.1573
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	20.7857
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	16.8154
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	7.62922
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	326.266
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	51.8476
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	5.2159
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	390.102
Click to view 3D structure	3-oxo-5-alpha-steroid 4-dehydrogenase 1	P18405	Humans	Predicted (SEA)	5.91654
Click to view 3D structure	3-oxo-5-alpha-steroid 4-dehydrogenase 2	P31213	Humans	Predicted (SEA)	7.94062
Click to view 3D structure	Steroid 17-alpha-hydroxylase/17,20 lyase	P05093	Humans	Predicted (SEA)	19.618
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	77.1486
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	126.739
Click to view 3D structure	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1	P14060	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Solute carrier family 22 member 3	O88446	Rattus norvegicus	Predicted (SEA)	9.49761
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase type 2	P80365	Humans	Predicted (SEA)	13.8572
Click to view 3D structure	Solute carrier organic anion transporter family member 1A1	P46720	Rattus norvegicus	Predicted (SEA)	11.0546
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	65.0819
Click to view 3D structure	3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase	P9WQP7	Mycobacterium tuberculosis	Predicted (SEA)	11.0546
Click to view 3D structure	Glucocorticoid receptor	P06537	Mus musculus	Predicted (SEA)	6.85073