Propionylleucomycin (CED0039346)

Record Information

Version

1.0

Creation Date

2026-03-31 20:46:15 UTC

Update Date

2026-08-22 14:26:04 UTC

SynCED ID

CED0039346

Secondary Accession Numbers

CHEM057839

Identification

Common Name

Propionylleucomycin

Class

Small Molecule

Description

Propionylleucomycin is a compound with the formula C42H69N1O15. Propionylleucomycin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 828.01 g/mol, Propionylleucomycin is a heavy molecule. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₂H₆₉N₁O₁₅

Average Molecular Mass

828.006 g/mol

Monoisotopic Mass

827.467 g/mol

CAS Registry Number

74014-51-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCC(=O)O[C@H]1[C@H](C)O[C@H](C[C@@]1(C)OC(=O)CC)O[C@@H]1[C@@H](C)O[C@@H](O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C\C=C\C[C@@H](C)OC(=O)C[C@@H](O)[C@@H]2OC)[C@H](O)[C@H]1N(C)C

InChI Identifier

InChI=1S/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27+,28+,29+,30-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

InChI Key

VYWWNRMSAPEJLS-MDWYKHENSA-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	splash10-07bu-4009030540-176204310252c8e721fb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05n3-5019130200-4fa5a512ec17efc5b247	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9106000000-984599eb9e184c34e982	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05q0-6119210660-a8907a4831ca8d8682d8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-4109200200-48cbaac7b0b43b72c781	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9007000100-e468f13a3e411920cdab	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5603.0 Log mg/kg [3200:10000]	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
infectious disease	Not Available	Not Available	Not Available	PMC5509991

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	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
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal 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	DIS3-like exonuclease 2	Q8IYB7	Humans	Predicted (SEA)	Prediction Confidence Score 0.613 Applicability Domain 0.613 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.295 Low confidence Statistical Significance 0.0749 Supporting Reference Compounds 425 E-value 582.857
Click to view 3D structure	Motilin receptor	A5A4K8	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.29 Low confidence Statistical Significance 1.50e-04 Supporting Reference Compounds 5 E-value 1.16774
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.295 Low confidence Statistical Significance 0.0199 Supporting Reference Compounds 82 E-value 155.231
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.295 Low confidence Statistical Significance 0.6923 Supporting Reference Compounds 1538 E-value 5389.66
Click to view 3D structure	Solute carrier organic anion transporter family member 1B3	Q9NPD5	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.295 Low confidence Statistical Significance 0.0265 Supporting Reference Compounds 51 E-value 206.145
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	O14983	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.234 Low confidence Statistical Significance 1.60e-04 Supporting Reference Compounds 3 E-value 1.24559
Click to view 3D structure	ATP-dependent translocase ABCB1	P08183	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.295 Low confidence Statistical Significance 0.318 Supporting Reference Compounds 139 E-value 2475.84
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.29 Low confidence Statistical Significance 0.8992 Supporting Reference Compounds 1498 E-value 7000.2
Click to view 3D structure	ATP synthase subunit beta, mitochondrial	P00830	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.208 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1	P54751	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.86277
Click to view 3D structure	Threonyl-tRNA synthase	G3FIN0	Phytophthora sojae	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Proto-oncogene vav	P15498	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.203 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1	P04191	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.234 Low confidence Statistical Significance 0.0031 Supporting Reference Compounds 15 E-value 24.289
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.199 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.34191
Click to view 3D structure	Actin, alpha skeletal muscle	P68135	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.197 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.222 Low confidence Statistical Significance 0.6721 Supporting Reference Compounds 258 E-value 5232.25
Click to view 3D structure	Bile salt export pump	O95342	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.218 Low confidence Statistical Significance 0.5114 Supporting Reference Compounds 104 E-value 3980.98
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.203 Low confidence Statistical Significance 0.9228 Supporting Reference Compounds 681 E-value 7183.77
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.218 Low confidence Statistical Significance 0.0921 Supporting Reference Compounds 18 E-value 717.381
Click to view 3D structure	Protein kinase C theta type	Q04759	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.203 Low confidence Statistical Significance 0.9045 Supporting Reference Compounds 356 E-value 7041.31
Click to view 3D structure	Beta-chimaerin	P52757	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0157 Supporting Reference Compounds 1 E-value 122.613
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.218 Low confidence Statistical Significance 0.7526 Supporting Reference Compounds 206 E-value 5858.78
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P51639	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.218 Low confidence Statistical Significance 0.0802 Supporting Reference Compounds 13 E-value 624.039
Click to view 3D structure	Endopolygalactyuronase	P79074	Chondrostereum purpureum	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 6.10e-04 Supporting Reference Compounds 1 E-value 4.7488