(4s,4as,5ar,12ar)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide (CED0101212)

Record Information

Version

1.0

Creation Date

2026-08-22 09:13:58 UTC

Update Date

2026-08-22 09:13:58 UTC

SynCED ID

CED0101212

Secondary Accession Numbers

CHEM212532

Identification

Common Name

(4s,4as,5ar,12ar)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

Class

Small Molecule

Description

(4s,4as,5ar,12ar)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide belongs to the tetracyclines, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 585.60 g/mol, (4s,4as,5ar,12ar)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide is a heavy molecule. It has the chemical formula C29H39N5O8. This compound is found in or released from two recorded sources, which include video games and electric hearing aids within electrical and electronic equipment.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉N₅O₈

Average Molecular Mass

585.600 g/mol

Monoisotopic Mass

585.280 g/mol

CAS Registry Number

220620-09-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

InChI Key

SOVUOXKZCCAWOJ-HJYUBDRYSA-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

antimicrobial agent (PMC4536949 , PMC8762306 )?
drug (PMC9376449 )?

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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1267.0 Log mg/kg [710:2300]	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
thrombocytopenia	Associated With?	decrease	Not Available	PMC13279702
nausea	Associated With?	increase	A disorder characterized by a queasy sensation and/or the urge to vomit. (NCI CTCAE)	PMC9238355
pneumonia	Not Available	Not Available	A lung disease that involves lung parenchyma or alveolar inflammation and abnormal alveolar filling with fluid (consolidation and exudation). It results from a variety of causes including infection with bacteria, viruses, fungi or parasites, and chemical or physical injury to the lungs. It is accompanied by fever, chills, cough, and difficulty in breathing. (DO)	PMC10886052
hypoglycemia	Associated With?	increase	A disorder characterized by laboratory test results that indicate a low concentration of glucose in the blood. (NCI CTCAE)	PMC9238355
urinary tract infection	Not Available	Not Available	A disorder characterized by an infectious process involving the urinary tract, most commonly the bladder and the urethra. (NCI CTCAE)	PMC10886052 , PMC7445918
Mortality	Associated With?	increase	Not Available	PMC9238355
Mortality	Associated With?	Not Available	Not Available	PMC13279702
bacterial infectious disease	Not Available	Not Available	Not Available	PMC9769758 , PMC7259720
infectious disease	Not Available	Not Available	Not Available	PMC9376131 , PMC9376449
Severe infection	Not Available	Not Available	Not Available	PMC12950786
blood coagulation disease	Associated With?	Not Available	Not Available	PMC13279702 , PMC13279702
Community-Acquired Pneumonia	Not Available	Not Available	Not Available	PMC11629675 , PMC12950786
Intraabdominal Infections	Not Available	Not Available	Not Available	PMC12950786
Abnormality of coagulation	Associated With?	Not Available	Not Available	PMC13279702
Tooth Discoloration	Associated With?	increase	Not Available	PMC9238355
Prolonged whole-blood clotting time	Associated With?	Not Available	Not Available	PMC13279702
Hypofibrinogenemia	Associated With?	Not Available	Not Available	PMC13279702
Prolonged partial thromboplastin time	Associated With?	Not Available	Not Available	PMC13279702
Prolonged prothrombin time	Associated With?	Not Available	Not Available	PMC13279702
Abnormal prothrombin time	Associated With?	Not Available	Not Available	PMC13279702

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
CEDs000013	Soil?Soil serves as a critical medium for plant growth and sustains various ecological functions; however, it can become a reservoir for synthetic chemical contamination.	Agriculture & land management	PMC9376449
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000516	Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.	Electrical & Electronic Equipment	PubChem
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
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000539	Video Games?Video games, through their production and disposal processes, can be a source of synthetic chemical contamination.	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
CEDs000552	Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	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
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	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
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	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
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of 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
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	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
CEDs000643	Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000673	Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.	Aviation & Aerospace	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	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
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
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	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
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs02255	Water	Aquatic systems & sediments	PMC10172925
CEDs03009	Waste Water	Wastewater, sanitation & biosolids	PMC9376449
CEDs03013	Effluents	Wastewater, sanitation & biosolids	PMC10172925
CEDs03024	Synthetic Wastewater	Wastewater, sanitation & biosolids	PMC10172925
CEDs03053	Hospital Wastewater	Wastewater, sanitation & biosolids	PMC12214922
CEDs03380	Stainless Steel	Mining & metal processing	PMC10951465

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	Multidrug transporter MdfA	P0AEY8	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.29 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 2 E-value 0.622794
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.398 Statistical Significance 0.5206 Supporting Reference Compounds 425 E-value 4053.06
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.398 Statistical Significance 0.6598 Supporting Reference Compounds 343 E-value 5136.65
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.398 Statistical Significance 0.3706 Supporting Reference Compounds 108 E-value 2884.86
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.173 Low confidence Statistical Significance 0.9715 Supporting Reference Compounds 258 E-value 7563.13
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.173 Low confidence Statistical Significance 0.9631 Supporting Reference Compounds 180 E-value 7497.74
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.161 Low confidence Statistical Significance 0.9959 Supporting Reference Compounds 1130 E-value 7753.39
Click to view 3D structure	P2Y purinoceptor 12	Q9H244	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.267 Low confidence Statistical Significance 0.7669 Supporting Reference Compounds 49 E-value 5970.49
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.177 Low confidence Statistical Significance 0.9958 Supporting Reference Compounds 825 E-value 7752.38
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.153 Low confidence Statistical Significance 0.9791 Supporting Reference Compounds 400 E-value 7621.91
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.154 Low confidence Statistical Significance 0.9982 Supporting Reference Compounds 1538 E-value 7770.6
Click to view 3D structure	Proteasome assembly chaperone 3	Q9BT73	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.147 Low confidence Statistical Significance 0.0488 Supporting Reference Compounds 1 E-value 380.293
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	Q5TKS0	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.147 Low confidence Statistical Significance 0.0489 Supporting Reference Compounds 1 E-value 380.605
Click to view 3D structure	Substance-P receptor	P25103	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.16 Low confidence Statistical Significance 0.9261 Supporting Reference Compounds 122 E-value 7210.01
Click to view 3D structure	Methionine aminopeptidase	Q5HEN6	Staphylococcus aureus (strain COL)	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.152 Low confidence Statistical Significance 0.0507 Supporting Reference Compounds 2 E-value 394.54
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.153 Low confidence Statistical Significance 0.9971 Supporting Reference Compounds 1498 E-value 7762.27
Click to view 3D structure	Cytochrome P450 7B1	O75881	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.145 Low confidence Statistical Significance 0.0237 Supporting Reference Compounds 1 E-value 184.736
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.173 Low confidence Statistical Significance 0.6545 Supporting Reference Compounds 48 E-value 5095.08
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.15 Low confidence Statistical Significance 0.8183 Supporting Reference Compounds 166 E-value 6370.25
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.15 Low confidence Statistical Significance 0.8999 Supporting Reference Compounds 229 E-value 7005.73
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.15 Low confidence Statistical Significance 0.8852 Supporting Reference Compounds 164 E-value 6890.9
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.163 Low confidence Statistical Significance 0.9768 Supporting Reference Compounds 175 E-value 7604.31
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.161 Low confidence Statistical Significance 0.9905 Supporting Reference Compounds 406 E-value 7710.81
Click to view 3D structure	Macrophage metalloelastase	P39900	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.152 Low confidence Statistical Significance 0.9387 Supporting Reference Compounds 136 E-value 7307.55
Click to view 3D structure	A disintegrin and metalloproteinase with thrombospondin motifs 5	Q9UNA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.144 Applicability Domain 0.152 Low confidence Statistical Significance 0.9128 Supporting Reference Compounds 79 E-value 7106.47