undecylenamidopropyl (CED0022903)

Record Information

Version

1.0

Creation Date

2016-06-03 10:13:43 UTC

Update Date

2026-05-14 19:00:15 UTC

SynCED ID

CED0022903

Secondary Accession Numbers

CHEM042796

Identification

Common Name

undecylenamidopropyl

Class

Small Molecule

Description

undecylenamidopropyl belongs to the oxosteroids, a subclass of steroids and steroid derivatives within the organic compounds. This compound has the formula C28H35NO3 and an average molecular weight of 433.59 g/mol. It is categorized as a lipid and lipid-like molecule. The compound is found in or released from two recorded sources: sex hormones and modulators of the genital system, as well as hormonal contraceptives for systemic use, both of which are healthcare, pharmaceuticals, and veterinary products. The recorded route of exposure for this substance is oral. In terms of biological activity, undecylenamidopropyl acts as an antagonist or modulator of three recorded protein targets: the androgen receptor (AR), the glucocorticoid receptor (NR3C1), and the progesterone receptor (PGR).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
17alpha-Acetoxy-11beta-(4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione	MeSH

Chemical Formula

C₂₈H₃₅NO₃

Average Molecular Mass

433.592 g/mol

Monoisotopic Mass

433.262 g/mol

CAS Registry Number

159811-51-5

IUPAC Name

14-acetyl-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

Traditional Name

14-acetyl-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

SMILES

CN(C)C1=CC=C(C=C1)C1CC2(C)C(CCC2(O)C(C)=O)C2CCC3=CC(=O)CCC3=C12

InChI Identifier

InChI=1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3

InChI Key

HKDLNTKNLJPAIY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

Alternative Parents

Substituents

20-oxosteroid
3-oxosteroid
Hydroxysteroid
17-hydroxysteroid
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Cyclohexenone
Monocyclic benzene moiety
Benzenoid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Tertiary amine
Cyclic ketone
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	0.0094 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.18	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.7	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.29 m³·mol⁻¹	ChemAxon
Polarizability	49.89 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0006-5479300000-293db6bfd69af0216bbd	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	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	splash10-001i-0004900000-e623acfcb9c858825682	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02al-0109400000-1f289efa3d6e13699884	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0439000000-8b82c8e5ab0dd0d2161a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0000900000-d85bb1a8aa2ab33681ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001l-0009600000-49564855e0e94376e134	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02mi-0109200000-2f78b1a4e5966f2b0e7c	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
878.0 Log mg/kg [490:1600]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000317	Hormonal contraceptives for systemic use?Hormonal contraceptives for systemic use are synthetic compounds designed to regulate reproductive functions by altering hormonal levels in the body.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000325	Sex hormones and modulators of the genital system?Sex hormones and modulators of the genital system, including compounds such as estrogens, androgens, and progestins, are utilized in various therapeutic applications for both human and veterinary health.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

1 pathwayPathway Source: PathBank

Ulipristal Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.628 Applicability Domain 0.731 Statistical Significance 9.00e-05 Supporting Reference Compounds 119 E-value 0.700643
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.59 Applicability Domain 0.731 Statistical Significance 2.80e-04 Supporting Reference Compounds 154 E-value 2.17978
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.569 Applicability Domain 0.731 Statistical Significance 3.60e-04 Supporting Reference Compounds 146 E-value 2.80257
Click to view 3D structure	Glucocorticoid receptor	Q9N1U3	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.529 Applicability Domain 0.731 Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.474 Applicability Domain 0.731 Statistical Significance 0.0069 Supporting Reference Compounds 1538 E-value 53.9495
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.463 Applicability Domain 0.731 Statistical Significance 0.0016 Supporting Reference Compounds 305 E-value 12.4559
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.458 Applicability Domain 0.731 Statistical Significance 0.0074 Supporting Reference Compounds 1245 E-value 57.297
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.454 Applicability Domain 0.731 Statistical Significance 7.30e-04 Supporting Reference Compounds 73 E-value 5.68299
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.451 Applicability Domain 0.731 Statistical Significance 6.10e-04 Supporting Reference Compounds 74 E-value 4.7488
Click to view 3D structure	Glucocorticoid receptor	P06537	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.446 Applicability Domain 0.731 Statistical Significance 7.00e-05 Supporting Reference Compounds 10 E-value 0.544945
Click to view 3D structure	Glucocorticoid receptor	P06536	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.445 Applicability Domain 0.731 Statistical Significance 2.70e-04 Supporting Reference Compounds 26 E-value 2.10193
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.396 Applicability Domain 0.731 Statistical Significance 5.90e-04 Supporting Reference Compounds 40 E-value 4.5931
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.393 Applicability Domain 0.731 Statistical Significance 0.0031 Supporting Reference Compounds 201 E-value 24.3668
Click to view 3D structure	Glucocorticoid receptor	A0A8C0QLS2	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.386 Applicability Domain 0.731 Statistical Significance 8.00e-05 Supporting Reference Compounds 3 E-value 0.622794
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.731 Statistical Significance 0.0024 Supporting Reference Compounds 174 E-value 18.3724
Click to view 3D structure	Thyroid hormone receptor beta	P10828	Humans	Predicted (SEA)	Prediction Confidence Score 0.362 Applicability Domain 0.731 Statistical Significance 3.90e-04 Supporting Reference Compounds 37 E-value 3.03612
Click to view 3D structure	Thyroid hormone receptor alpha	P10827	Humans	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.731 Statistical Significance 2.80e-04 Supporting Reference Compounds 27 E-value 2.17978
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.731 Statistical Significance 0.0014 Supporting Reference Compounds 104 E-value 10.8989
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.375 Statistical Significance 0.0025 Supporting Reference Compounds 33 E-value 19.2288
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.731 Statistical Significance 0.0618 Supporting Reference Compounds 527 E-value 481.42
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.375 Statistical Significance 0.0022 Supporting Reference Compounds 21 E-value 17.2825
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.731 Statistical Significance 0.0677 Supporting Reference Compounds 532 E-value 526.884
Click to view 3D structure	Progesterone receptor	Q63449	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.731 Statistical Significance 4.00e-05 Supporting Reference Compounds 5 E-value 0.311397
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.731 Statistical Significance 0.0018 Supporting Reference Compounds 47 E-value 14.4021
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.394 Statistical Significance 2.70e-04 Supporting Reference Compounds 2 E-value 2.10193