(3s,6s,9r,12s)-6-(4-aminobutyl)-12-benzyl-9-(1h-indol-3-ylmethyl)-3-[(1r)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone (CED0105022)

Record Information

Version

1.0

Creation Date

2026-08-22 14:44:12 UTC

Update Date

2026-08-22 14:44:12 UTC

SynCED ID

CED0105022

Secondary Accession Numbers

CHEM216636

Identification

Common Name

(3s,6s,9r,12s)-6-(4-aminobutyl)-12-benzyl-9-(1h-indol-3-ylmethyl)-3-[(1r)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone

Class

Small Molecule

Description

(3s,6s,9r,12s)-6-(4-aminobutyl)-12-benzyl-9-(1h-indol-3-ylmethyl)-3-[(1r)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone is a chemical compound with the formula C44H57N7O6. With an average molecular weight of 780.00 g/mol, (3s,6s,9r,12s)-6-(4-aminobutyl)-12-benzyl-9-(1h-indol-3-ylmethyl)-3-[(1r)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone is a heavy molecule. This substance is found in or released from three recorded sources, specifically within electrical and electronic equipment. These sources include television systems as well as coils, cores, yokes, or armatures.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄₄H₅₇N₇O₆

Average Molecular Mass

780.000 g/mol

Monoisotopic Mass

779.437 g/mol

CAS Registry Number

84211-54-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36+,37+,38-,40+/m1/s1

InChI Key

YHVHQZYJGWGAKN-ZUWUZHNASA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2701.0 Log mg/kg [1500:4800]	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

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000508	Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.	Electrical & Electronic Equipment	PubChem
CEDs000513	Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.	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
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	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
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

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	Somatostatin receptor type 3	P32745	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.398 Statistical Significance 0.0052 Supporting Reference Compounds 57 E-value 40.1702
Click to view 3D structure	Somatostatin receptor type 1	P30872	Humans	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.398 Statistical Significance 0.0051 Supporting Reference Compounds 48 E-value 39.9366
Click to view 3D structure	Somatostatin receptor type 2	P30874	Humans	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.398 Statistical Significance 0.0065 Supporting Reference Compounds 57 E-value 50.4463
Click to view 3D structure	Substance-P receptor	P25103	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.398 Statistical Significance 0.0208 Supporting Reference Compounds 122 E-value 162.004
Click to view 3D structure	Urotensin-2 receptor	Q9UKP6	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.345 Statistical Significance 0.0108 Supporting Reference Compounds 23 E-value 83.9215
Click to view 3D structure	Somatostatin receptor type 5	P30938	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.319 Statistical Significance 0.0055 Supporting Reference Compounds 6 E-value 42.5057
Click to view 3D structure	Somatostatin receptor type 2	P30875	Mouse	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.319 Statistical Significance 0.0057 Supporting Reference Compounds 7 E-value 44.4519
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.318 Statistical Significance 0.0465 Supporting Reference Compounds 229 E-value 361.921
Click to view 3D structure	Substance-K receptor	P51144	Mesocricetus auratus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.306 Statistical Significance 0.0219 Supporting Reference Compounds 19 E-value 170.879
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.318 Statistical Significance 0.0423 Supporting Reference Compounds 164 E-value 329.614
Click to view 3D structure	Urotensin-2 receptor	P49684	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.355 Statistical Significance 0.0047 Supporting Reference Compounds 8 E-value 36.5113
Click to view 3D structure	Somatostatin receptor type 3	P30935	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.319 Statistical Significance 0.0048 Supporting Reference Compounds 12 E-value 37.6012
Click to view 3D structure	Melanocyte-stimulating hormone receptor	Q01727	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.311 Statistical Significance 0.0268 Supporting Reference Compounds 31 E-value 208.558
Click to view 3D structure	Segment polarity protein dishevelled homolog DVL-2	O14641	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.285 Low confidence Statistical Significance 0.0152 Supporting Reference Compounds 1 E-value 118.175
Click to view 3D structure	CCN family member 2	P29279	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.283 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 1 E-value 48.7336
Click to view 3D structure	Leukocyte surface antigen CD47	Q08722	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.28 Low confidence Statistical Significance 0.0177 Supporting Reference Compounds 1 E-value 137.56
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.299 Low confidence Statistical Significance 0.0497 Supporting Reference Compounds 186 E-value 387.3
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.29 Low confidence Statistical Significance 0.1119 Supporting Reference Compounds 527 E-value 871.522
Click to view 3D structure	Calcium and integrin-binding protein 1	Q99828	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.274 Low confidence Statistical Significance 0.0069 Supporting Reference Compounds 1 E-value 53.716
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.29 Low confidence Statistical Significance 0.0483 Supporting Reference Compounds 166 E-value 375.7
Click to view 3D structure	Neuromedin-B receptor	P28336	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.293 Low confidence Statistical Significance 0.0185 Supporting Reference Compounds 16 E-value 144.177
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.276 Low confidence Statistical Significance 0.1175 Supporting Reference Compounds 532 E-value 914.417
Click to view 3D structure	Platelet glycoprotein 4	Q07969	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.292 Low confidence Statistical Significance 0.0101 Supporting Reference Compounds 3 E-value 79.017
Click to view 3D structure	Somatostatin receptor type 5	P35346	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.398 Statistical Significance 0.0054 Supporting Reference Compounds 56 E-value 42.1943
Click to view 3D structure	Somatostatin receptor type 4	P31391	Humans	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.398 Statistical Significance 0.0045 Supporting Reference Compounds 55 E-value 34.7986