N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide (CED0098804)

Record Information

Version

1.0

Creation Date

2026-04-04 18:11:30 UTC

Update Date

2026-08-22 02:05:32 UTC

SynCED ID

CED0098804

Secondary Accession Numbers

CHEM077359

Identification

Common Name

N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide

Class

Small Molecule

Description

N-[(1R,2R)-2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide belongs to the benzo-1,4-dioxanes, a subclass of benzodioxanes within the organic compounds. This organoheterocyclic compound has the formula C23H36N2O4 and an average molecular weight of 404.55 g/mol. It acts as an inhibitor of the protein target Ceramide glucosyltransferase (UGCG). The substance is recorded as being found in or released from healthcare, pharmaceuticals, and veterinary products, specifically within alimentary tract and metabolism products. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₃H₃₆N₂O₄

Average Molecular Mass

404.551 g/mol

Monoisotopic Mass

404.268 g/mol

CAS Registry Number

491833-29-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC2=C(OCCO2)C=C1

InChI Identifier

InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1

InChI Key

FJZZPCZKBUKGGU-AUSIDOKSSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056r-3095500000-45b5cc8a75fc18a00465	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-6492000000-78d032bb7a9d5c1633c4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05o0-9160000000-76407c7007b1f3132e51	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1212900000-11f50d8ba2204e74af12	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fmr-9744200000-c497afde17c40fb9f3a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dl-9121000000-1e0415030a212620e83a	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
606.0 Log mg/kg [340:1100]	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
Gaucher's disease	Not Available	Not Available	Not Available	PMC12029675

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000272	Alimentary tract and metabolism products?Alimentary tract and metabolism products refer to the substances produced during the digestion and metabolic processes of organisms.	Healthcare, pharmaceuticals & veterinary products	Not Available
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
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

1 pathwayPathway Source: PathBank

Eliglustat Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.403 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.358 Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Fe(3+)-Zn(2+) purple acid phosphatase	P80366	Phaseolus vulgaris	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.324 Statistical Significance 5.10e-04 Supporting Reference Compounds 1 E-value 3.97031
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.29 Low confidence Statistical Significance 0.0057 Supporting Reference Compounds 1 E-value 44.6076
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.323 Statistical Significance 4.60e-04 Supporting Reference Compounds 12 E-value 3.58106
Click to view 3D structure	Sphingomyelinase C	P11889	Bacillus cereus	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.284 Low confidence Statistical Significance 5.80e-04 Supporting Reference Compounds 1 E-value 4.51525
Click to view 3D structure	Dehydrogenase/reductase SDR family member 9	Q8VD48	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.29 Low confidence Statistical Significance 4.70e-04 Supporting Reference Compounds 2 E-value 3.65891
Click to view 3D structure	Macrophage scavenger receptor types I and II	P30204	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.278 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.1268
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.319 Statistical Significance 0.0216 Supporting Reference Compounds 104 E-value 167.843
Click to view 3D structure	Histone deacetylase 6	Q99P97	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.0144 Supporting Reference Compounds 1 E-value 111.947
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 1 E-value 30.9061
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.284 Low confidence Statistical Significance 0.1319 Supporting Reference Compounds 562 E-value 1026.99
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.294 Low confidence Statistical Significance 0.0337 Supporting Reference Compounds 166 E-value 262.585
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.284 Low confidence Statistical Significance 0.3005 Supporting Reference Compounds 1130 E-value 2339.45
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.267 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 21 E-value 31.9182
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.267 Low confidence Statistical Significance 0.0159 Supporting Reference Compounds 83 E-value 123.858
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.268 Low confidence Statistical Significance 0.0557 Supporting Reference Compounds 175 E-value 434.009
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.268 Low confidence Statistical Significance 0.075 Supporting Reference Compounds 200 E-value 584.025
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.264 Low confidence Statistical Significance 0.2306 Supporting Reference Compounds 553 E-value 1795.44
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.273 Low confidence Statistical Significance 0.1873 Supporting Reference Compounds 532 E-value 1458.19
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.281 Low confidence Statistical Significance 0.0083 Supporting Reference Compounds 49 E-value 65.0041
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.254 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.7673
Click to view 3D structure	Phospholipase A2, membrane associated	P14422	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.254 Low confidence Statistical Significance 0.0013 Supporting Reference Compounds 2 E-value 10.1982
Click to view 3D structure	Interleukin-6 receptor subunit beta	P40189	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.26 Low confidence Statistical Significance 3.00e-04 Supporting Reference Compounds 2 E-value 2.33548
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.284 Low confidence Statistical Significance 0.0735 Supporting Reference Compounds 199 E-value 572.27