[(3as,4r,10as)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1h-pyrrolo[1,2-c]purin-4-yl]methyl carbamate (CED0166099)

Record Information

Version

1.0

Creation Date

2026-08-18 02:12:30 UTC

Update Date

2026-08-18 02:12:30 UTC

SynCED ID

CED0166099

Secondary Accession Numbers

CHEM148413

Identification

Common Name

[(3as,4r,10as)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1h-pyrrolo[1,2-c]purin-4-yl]methyl carbamate

Class

Small Molecule

Description

[(3as,4r,10as)-2-amino-5,10,10-trihydroxy-6-imino-3a,4,8,9-tetrahydro-1h-pyrrolo[1,2-c]purin-4-yl]methyl carbamate belongs to the saxitoxins, gonyautoxins, and derivatives, a class of phenylpropanoids and polyketides within the organic compounds. This compound has the formula C10H17N7O5 and an average molecular weight of 315.29 g/mol. It has been found in or released from two recorded sources: food, food processing & cookware (Processing Fish) and electrical & electronic equipment (Superconducting Magnets And Superconducting Coils).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₇N₇O₅

Average Molecular Mass

315.290 g/mol

Monoisotopic Mass

315.129 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C10H17N7O5/c11-6-14-5-4(3-22-8(13)18)17(21)7(12)16-2-1-9(19,20)10(5,16)15-6/h4-5,19-20H,1-3,12H2,(H2,13,18)(H3,11,14,15)/t4-,5-,10-/m0/s1

InChI Key

BBWULCNJOJRQBM-HGRQIUPRSA-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
44.0 Log mg/kg [20:79]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000535	Superconducting Magnets And Superconducting Coils?Superconducting magnets and coils are utilized in various applications that require strong magnetic fields, such as magnetic resonance imaging (MRI) and particle accelerators.	Electrical & Electronic Equipment	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	Not Available
CEDs000551	Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.	Food, food processing & cookware	Not Available
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	Not Available
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	Not Available
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	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

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	Sodium channel protein type 4 subunit alpha	P15390	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.355 Applicability Domain 0.525 Statistical Significance 2.00e-05 Supporting Reference Compounds 7 E-value 0.155698
Click to view 3D structure	Sodium channel protein type 9 subunit alpha	Q15858	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.525 Statistical Significance 0.0243 Supporting Reference Compounds 125 E-value 189.018
Click to view 3D structure	Sodium channel protein type 7 subunit alpha	Q01118	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.525 Statistical Significance 0.0094 Supporting Reference Compounds 27 E-value 73.0226
Click to view 3D structure	Sodium channel protein type 5 subunit alpha	Q14524	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.525 Statistical Significance 0.0234 Supporting Reference Compounds 139 E-value 182.089
Click to view 3D structure	Sodium channel protein type 4 subunit alpha	P35499	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.525 Statistical Significance 0.0177 Supporting Reference Compounds 34 E-value 137.56
Click to view 3D structure	Sodium channel protein type 11 subunit alpha	Q9UI33	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.525 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Sodium channel protein type 2 subunit alpha	Q99250	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.525 Statistical Significance 0.1619 Supporting Reference Compounds 63 E-value 1260.69
Click to view 3D structure	Sodium channel protein type 10 subunit alpha	Q9Y5Y9	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.525 Statistical Significance 0.2216 Supporting Reference Compounds 38 E-value 1724.83
Click to view 3D structure	Sodium channel protein type 1 subunit alpha	P35498	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.525 Statistical Significance 0.1922 Supporting Reference Compounds 44 E-value 1496.34
Click to view 3D structure	Sodium channel protein type 8 subunit alpha	Q9UQD0	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.525 Statistical Significance 0.2561 Supporting Reference Compounds 65 E-value 1993.48
Click to view 3D structure	Sodium channel protein type 3 subunit alpha	Q9NY46	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.525 Statistical Significance 0.1541 Supporting Reference Compounds 31 E-value 1199.66
Click to view 3D structure	Coagulation factor X	P00742	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.181 Low confidence Statistical Significance 0.8493 Supporting Reference Compounds 284 E-value 6611.58
Click to view 3D structure	Prothrombin	P00734	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.181 Low confidence Statistical Significance 0.8734 Supporting Reference Compounds 331 E-value 6799.27
Click to view 3D structure	Trypsin II	Q29463	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.181 Low confidence Statistical Significance 0.3244 Supporting Reference Compounds 30 E-value 2525.2
Click to view 3D structure	Plasminogen	P00747	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.175 Low confidence Statistical Significance 0.7724 Supporting Reference Compounds 195 E-value 6012.84
Click to view 3D structure	Tissue-type plasminogen activator	P00750	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.169 Low confidence Statistical Significance 0.7938 Supporting Reference Compounds 120 E-value 6179.44
Click to view 3D structure	Vitamin K-dependent protein C	P04070	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.169 Low confidence Statistical Significance 0.5881 Supporting Reference Compounds 47 E-value 4578.7
Click to view 3D structure	Interleukin-2 receptor subunit alpha	P01589	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.161 Low confidence Statistical Significance 0.2897 Supporting Reference Compounds 1 E-value 2255.45
Click to view 3D structure	Coagulation factor X	P00743	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.181 Low confidence Statistical Significance 0.5254 Supporting Reference Compounds 38 E-value 4090.04
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.211 Low confidence Statistical Significance 0.9927 Supporting Reference Compounds 1130 E-value 7728.4
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.17 Low confidence Statistical Significance 0.9672 Supporting Reference Compounds 376 E-value 7529.73
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.17 Low confidence Statistical Significance 0.9555 Supporting Reference Compounds 298 E-value 7438.8
Click to view 3D structure	Serine protease 1	P07477	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.168 Low confidence Statistical Significance 0.8103 Supporting Reference Compounds 112 E-value 6308.43
Click to view 3D structure	Trypsin-2	P07478	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.157 Low confidence Statistical Significance 0.2382 Supporting Reference Compounds 1 E-value 1854.76
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.159 Low confidence Statistical Significance 0.9858 Supporting Reference Compounds 532 E-value 7674.3