Semduramicin (CED0018593)

Record Information

Version

1.0

Creation Date

2026-03-31 21:11:09 UTC

Update Date

2026-05-14 19:10:26 UTC

SynCED ID

CED0018593

Secondary Accession Numbers

CHEM057967

Identification

Common Name

Semduramicin

Class

Small Molecule

Description

Semduramicin is an organic compound with the chemical formula C45H76O16. Semduramicin belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 873.09 g/mol, Semduramicin is a heavy molecule. It has been identified in two recorded sources, including antibiotics used in healthcare, pharmaceuticals, and veterinary products, as well as non-electric simulated smoking devices found in household cleaning and consumer products. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₅H₇₆O₁₆

Average Molecular Mass

873.087 g/mol

Monoisotopic Mass

872.513 g/mol

CAS Registry Number

113378-31-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H][C@@]1(C[C@H](O[C@@]2([H])CC[C@H](OC)[C@@H](C)O2)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@]2([H])O[C@](O)(CC(O)=O)[C@@H](C)[C@H](O)[C@H]2OC)O1)[C@@]1([H])O[C@](C)(O)[C@H](C)C[C@@H]1C

InChI Identifier

InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+/m0/s1

InChI Key

WINSLRIENGBHSH-ASZYJFLUSA-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	splash10-0a4r-0160005490-423cb625026d2215ce17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-002r-2312095520-6704bb0111e20350b2b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a7r-8932142110-2df77973966d393e772a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054x-1491000470-3143d879e6eee43159e4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-109a-6901252480-70337027b0f077a2f1c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2321129000-f1d577d9626e3932f1da	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

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

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	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
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
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
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
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	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
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

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	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.838 Statistical Significance 0.0861 Supporting Reference Compounds 686 E-value 669.97
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.838 Statistical Significance 0.0694 Supporting Reference Compounds 425 E-value 540.04
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.838 Statistical Significance 0.0845 Supporting Reference Compounds 487 E-value 657.826
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.838 Statistical Significance 0.1767 Supporting Reference Compounds 1103 E-value 1375.6
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.838 Statistical Significance 0.067 Supporting Reference Compounds 386 E-value 521.59
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.838 Statistical Significance 0.1502 Supporting Reference Compounds 823 E-value 1169.37
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.838 Statistical Significance 0.2651 Supporting Reference Compounds 1130 E-value 2063.78
Click to view 3D structure	Alpha-1B adrenergic receptor	P15823	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.838 Statistical Significance 0.0304 Supporting Reference Compounds 130 E-value 236.506
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.838 Statistical Significance 0.0677 Supporting Reference Compounds 340 E-value 527.351
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.838 Statistical Significance 0.1874 Supporting Reference Compounds 955 E-value 1459.28
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.838 Statistical Significance 0.1211 Supporting Reference Compounds 541 E-value 942.754
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.838 Statistical Significance 0.1755 Supporting Reference Compounds 861 E-value 1366.25
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.838 Statistical Significance 0.0458 Supporting Reference Compounds 154 E-value 356.472
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.838 Statistical Significance 0.0618 Supporting Reference Compounds 208 E-value 480.875
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.838 Statistical Significance 0.0707 Supporting Reference Compounds 258 E-value 550.55
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.838 Statistical Significance 0.129 Supporting Reference Compounds 536 E-value 1004.64
Click to view 3D structure	DIS3-like exonuclease 2	Q8IYB7	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.207 Low confidence Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	ATP synthase subunit beta, mitochondrial	P00830	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.204 Low confidence Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.201 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.95266
Click to view 3D structure	DNA topoisomerase 2-alpha	P11388	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.181 Low confidence Statistical Significance 0.1335 Supporting Reference Compounds 27 E-value 1039.6
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.18 Low confidence Statistical Significance 0.884 Supporting Reference Compounds 425 E-value 6882.18
Click to view 3D structure	E-selectin	P98105	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.17 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.9767
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.185 Low confidence Statistical Significance 0.5762 Supporting Reference Compounds 82 E-value 4486.06
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.179 Low confidence Statistical Significance 0.9925 Supporting Reference Compounds 1538 E-value 7726.77
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.19 Low confidence Statistical Significance 0.9891 Supporting Reference Compounds 1498 E-value 7700.46