(2z,5r,6s,9s,12s,13s,16r)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid (CED0086040)

Record Information

Version

1.0

Creation Date

2026-08-22 14:14:28 UTC

Update Date

2026-08-22 14:14:28 UTC

SynCED ID

CED0086040

Secondary Accession Numbers

CHEM216340

Identification

Common Name

Class

Small Molecule

Description

(2z,5r,6s,9s,12s,13s,16r)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 825.00 g/mol, (2z,5r,6s,9s,12s,13s,16r)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid is a heavy molecule. Its chemical formula is C41H60N8O10.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀N₈O₁₀

Average Molecular Mass

825.000 g/mol

Monoisotopic Mass

824.443 g/mol

CAS Registry Number

118399-22-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21+,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1

InChI Key

IXBQSRWSVIBXNC-HSKGSTCASA-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

neurotoxin (PMC5896314 )?A chemical substance that interferes with the normal functioning of the nervous system
hepatotoxic agent (PMC4882571 , PMC6020737 )?A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.
toxin (PMC11204112 , PMC5968134 )?A chemical substance naturally produced by an organism and poisonous to other organisms
cyanotoxin (PMC11680425 , PMC8619289 )?

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
6561.0 Log mg/kg [3700:12000]	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
liver cirrhosis	Associated With?	decrease	Not Available	PMC9415669

Exposure Sources

Source ID	Source	Sector	Reference
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
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
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
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
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
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
CEDs01210	Food Supplements	Food, food processing & cookware	PMC9415669
CEDs01226	Seafood	Food, food processing & cookware	PMC8619289
CEDs01393	Food Web	Food, food processing & cookware	PMC9005613
CEDs02255	Water	Aquatic systems & sediments	PMC6020737 , PMC8264503
CEDs02261	Sea Water	Aquatic systems & sediments	PMC9005613
CEDs02270	River	Aquatic systems & sediments	PMC8380008
CEDs02286	Lake	Aquatic systems & sediments	PMC8380008
CEDs02293	Fresh Water	Aquatic systems & sediments	PMC8380008 , PMC8868522
CEDs02297	Reservoir	Aquatic systems & sediments	PMC8264503 , PMC8380008
CEDs02310	Brackish Water	Aquatic systems & sediments	PMC11680425 , PMC8619289
CEDs02340	Water Body	Aquatic systems & sediments	PMC6020737
CEDs02591	Atmosphere	Air, dust & atmospheric transport	PMC11680425
CEDs02695	Particulate Fraction	Air, dust & atmospheric transport	PMC8264503

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	Neuropeptide Y receptor type 4	P50391	Humans	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.567 Statistical Significance 0.0108 Supporting Reference Compounds 23 E-value 83.9993
Click to view 3D structure	Serine-threonine protein phosphatase 2A regulatory subunit	Q8AWE3	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.34 Applicability Domain 0.567 Statistical Significance 3.00e-05 Supporting Reference Compounds 12 E-value 0.233548
Click to view 3D structure	Serine/threonine-protein phosphatase 2A catalytic subunit alpha isoform	P67774	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.33 Applicability Domain 0.357 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.325 Applicability Domain 0.567 Statistical Significance 0.0054 Supporting Reference Compounds 197 E-value 42.1164
Click to view 3D structure	Tissue factor pathway inhibitor 2	P48307	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.567 Statistical Significance 2.00e-05 Supporting Reference Compounds 7 E-value 0.155698
Click to view 3D structure	Protein phosphatase 1A	P35813	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.474 Statistical Significance 1.00e-05 Supporting Reference Compounds 2 E-value 0.0778492
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.271 Low confidence Statistical Significance 0.0933 Supporting Reference Compounds 331 E-value 726.1
Click to view 3D structure	C5a anaphylatoxin chemotactic receptor 1	P30993	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 0.0223 Supporting Reference Compounds 1 E-value 173.448
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.269 Low confidence Statistical Significance 0.096 Supporting Reference Compounds 284 E-value 747.041
Click to view 3D structure	Rhomboid protease GlpG	P09391	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.259 Low confidence Statistical Significance 0.0155 Supporting Reference Compounds 2 E-value 120.433
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.265 Low confidence Statistical Significance 0.1903 Supporting Reference Compounds 527 E-value 1481.47
Click to view 3D structure	Neuropeptide FF receptor 2	Q9Y5X5	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.259 Low confidence Statistical Significance 0.0336 Supporting Reference Compounds 25 E-value 261.885
Click to view 3D structure	Neuropeptide FF receptor 1	Q9GZQ6	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.259 Low confidence Statistical Significance 0.0328 Supporting Reference Compounds 21 E-value 255.735
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.259 Low confidence Statistical Significance 0.2135 Supporting Reference Compounds 532 E-value 1662.39
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01727	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.262 Low confidence Statistical Significance 0.0338 Supporting Reference Compounds 31 E-value 262.975
Click to view 3D structure	Melanocortin receptor 4	P56450	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.258 Low confidence Statistical Significance 0.0357 Supporting Reference Compounds 34 E-value 277.844
Click to view 3D structure	Plasminogen	P00747	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.271 Low confidence Statistical Significance 0.0916 Supporting Reference Compounds 195 E-value 713.099
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.255 Low confidence Statistical Significance 0.1671 Supporting Reference Compounds 427 E-value 1301.17
Click to view 3D structure	Melanocortin receptor 3	P33033	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.258 Low confidence Statistical Significance 0.0326 Supporting Reference Compounds 23 E-value 253.788
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 56 kDa regulatory subunit alpha isoform	Q15172	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.474 Statistical Significance 1.00e-05 Supporting Reference Compounds 3 E-value 0.0778492
Click to view 3D structure	Melanocortin receptor 5	P41149	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.258 Low confidence Statistical Significance 0.0346 Supporting Reference Compounds 29 E-value 269.592
Click to view 3D structure	Neuromedin-U receptor 2	Q8BZ39	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.242 Low confidence Statistical Significance 0.0278 Supporting Reference Compounds 1 E-value 216.343
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.263 Low confidence Statistical Significance 0.0765 Supporting Reference Compounds 112 E-value 595.78
Click to view 3D structure	Melanocortin receptor 4	P32245	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.258 Low confidence Statistical Significance 0.0583 Supporting Reference Compounds 96 E-value 453.705
Click to view 3D structure	Tissue-type plasminogen activator	P00750	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.266 Low confidence Statistical Significance 0.0784 Supporting Reference Compounds 120 E-value 610.338