Ulipristal acetate (CED0007765)

Record Information

Version

1.0

Creation Date

2016-06-03 11:55:00 UTC

Update Date

2026-08-22 10:18:00 UTC

Accession Number

CHEM044246

Identification

Common Name

Ulipristal acetate

Class

Small Molecule

Description

Ulipristal acetate is an organic compound with the chemical formula $\text{C}_{30}\text{H}_{37}\text{NO}_4$ and an average molecular weight of 475.62 g/mol. Ulipristal acetate belongs to the steroid esters, a subclass of steroids and steroid derivatives within the organic compounds. The compound is found in or released from 31 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, adjustable resistors, coils, and cores yokes or armatures, among nine other sources. In the sector of building and construction, it is linked to ceilings, fencing, floors, ladders, roofs, and two additional sources. Regarding food, food processing and cookware, the compound is identified in the treatment of hops, the processing of meats, and the preparation of malt, wort, wine, or sparkling wine. Furthermore, it is present in household cleaning and consumer products, specifically in soap dispensers, tobacco pipes, pipe accessories, match receptacles or boxes, and non electric simulated smoking devices.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(11beta,17alpha)-17-Acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate	ChEBI
17-Acetoxy-11-(4-N,N-dimethylaminophenyl)pregna-4,9-diene-3,20-dione	ChEBI
CDB 2914	ChEBI
Ella	ChEBI
(11b,17a)-17-Acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate	Generator
(11b,17a)-17-Acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetic acid	Generator
(11beta,17alpha)-17-Acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetic acid	Generator
(11Β,17α)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetate	Generator
(11Β,17α)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-yl acetic acid	Generator
Ulipristal acetic acid	Generator
Esmya	MeSH
Ella norpregnadiene	MeSH
(11beta)-17-(Acetyloxy)-11-(4-(dimethylamino)phenyl)-19-norpregna-4,9-diene-3,20-dione	MeSH
(10S,11S,14R,15S,17R)-14-Acetyl-17-[4-(dimethylamino)phenyl]-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-14-yl acetic acid	Generator

Chemical Formula

C₃₀H₃₇NO₄

Average Molecular Mass

475.619 g/mol

Monoisotopic Mass

475.272 g/mol

CAS Registry Number

126784-99-4

IUPAC Name

(10S,11S,14R,15S,17R)-14-acetyl-17-[4-(dimethylamino)phenyl]-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-14-yl acetate

Traditional Name

ulipristal acetate

SMILES

[H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

InChI Identifier

InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-10,16,25-27H,8,11-15,17H2,1-5H3/t25-,26+,27-,29-,30-/m0/s1

InChI Key

OOLLAFOLCSJHRE-ZHAKMVSLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

20-oxosteroid
Steroid ester
3-oxosteroid
Oxosteroid
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Cyclohexenone
Alpha-acyloxy ketone
Benzenoid
Monocyclic benzene moiety
Cyclic ketone
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Amine
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:71025 )
acetate ester (CHEBI:71025 )
3-oxo Delta(4)-steroid (CHEBI:71025 )
steroid ester (CHEBI:71025 )
20-oxo steroid (CHEBI:71025 )

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	0.0034 g/L	ALOGPS
logP	5.11	ALOGPS
logP	4.62	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	17.8	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.44 m³·mol⁻¹	ChemAxon
Polarizability	53.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-0000900000-eff162a9745e439bdd30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0104900000-9eb57cf2ad19f4ba9fa8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06sm-0319200000-28a1bb8bb84c75477693	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00e9-2000900000-df6535888d8ff860cbcd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05ai-3003900000-53fb0374bb1d37f3fe18	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aou-9003500000-12c3668caa3677914374	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
2298.0	Log mg/kg	[1300:4100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
558	Match Receptables Or Boxes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
629	Swings	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
635	Buttons	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Progesterone receptor	P06401	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	3.58106
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	4.35956
Click to view 3D structure	Glucocorticoid receptor	Q9N1U3	Sus scrofa	Predicted (SEA)	0.934191
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	5.2159
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	2.17978
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	62.8243
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	5.29375
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	94.0419
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	18.7617
Click to view 3D structure	Glucocorticoid receptor	P06536	Rattus norvegicus	Predicted (SEA)	3.89246
Click to view 3D structure	Glucocorticoid receptor	P06537	Mus musculus	Predicted (SEA)	1.55698
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	40.0924
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	7.86277
Click to view 3D structure	Glucocorticoid receptor	A0A8C0QLS2	Canis lupus familiaris	Predicted (SEA)	1.01204
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	32.9302
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	2.64687
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	336.231
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	486.091
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	23.5883
Click to view 3D structure	Progesterone receptor	Q63449	Rattus norvegicus	Predicted (SEA)	0.934191
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	28.415
Click to view 3D structure	Tegument protein VP16	P06492	Herpes simplex virus (type 1 / strain 17)	Predicted (SEA)	75.5916
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	3.81461