Aureothin (CED0013881)

Record Information

Version

1.0

Creation Date

2026-03-31 20:55:13 UTC

Update Date

2026-05-20 19:28:53 UTC

SynCED ID

CED0013881

Secondary Accession Numbers

CHEM057915

Identification

Common Name

Aureothin

Class

Small Molecule

Description

Aureothin is an organic compound with the formula C22H23N1O6 and an average molecular weight of 397.43 g/mol. Aureothin belongs to the nitrobenzenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for this compound include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₁O₆

Average Molecular Mass

397.427 g/mol

Monoisotopic Mass

397.153 g/mol

CAS Registry Number

2825-00-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[H]\C(\C(\C)=C(/[H])C1=CC=C(C=C1)N(=O)=O)=C1\CO[C@H](C1)C1=C(C)C(=O)C(C)=C(OC)O1

InChI Identifier

InChI=1/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/s2

InChI Key

GQKXCBCSVYJUMI-YCLPISNK-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
2173.0 Log mg/kg [1200:3900]	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
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	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	Long-chain fatty acid transport protein 4	Q6P1M0	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.247 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 2 E-value 13.0787
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 1 E-value 38.6132
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.3364 Supporting Reference Compounds 425 E-value 2618.69
Click to view 3D structure	Protein-glutamine gamma-glutamyltransferase 2	P08587	Cavia cutleri	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 2 E-value 48.9672
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.261 Low confidence Statistical Significance 0.091 Supporting Reference Compounds 105 E-value 708.428
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.244 Low confidence Statistical Significance 0.0425 Supporting Reference Compounds 34 E-value 331.093
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.226 Low confidence Statistical Significance 0.2507 Supporting Reference Compounds 205 E-value 1951.52
Click to view 3D structure	HTH-type transcriptional regulator ExsA	P26993	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.215 Low confidence Statistical Significance 0.0085 Supporting Reference Compounds 1 E-value 66.0161
Click to view 3D structure	Monoacylglycerol lipase ABHD6	Q8R2Y0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.244 Low confidence Statistical Significance 0.0325 Supporting Reference Compounds 16 E-value 253.399
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.238 Low confidence Statistical Significance 0.2096 Supporting Reference Compounds 117 E-value 1631.49
Click to view 3D structure	5-hydroxytryptamine receptor 1E	P28566	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.222 Low confidence Statistical Significance 0.2426 Supporting Reference Compounds 139 E-value 1889.01
Click to view 3D structure	Patatin-like phospholipase domain-containing protein 6	Q3TRM4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.213 Low confidence Statistical Significance 0.0331 Supporting Reference Compounds 1 E-value 257.914
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.299 Low confidence Statistical Significance 0.1252 Supporting Reference Compounds 127 E-value 974.672
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.22 Low confidence Statistical Significance 0.3661 Supporting Reference Compounds 343 E-value 2850.14
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.213 Low confidence Statistical Significance 0.1253 Supporting Reference Compounds 46 E-value 975.295
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.299 Low confidence Statistical Significance 0.3609 Supporting Reference Compounds 201 E-value 2809.27
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.248 Low confidence Statistical Significance 0.6433 Supporting Reference Compounds 532 E-value 5008.12
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.222 Low confidence Statistical Significance 0.5419 Supporting Reference Compounds 365 E-value 4218.42
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.226 Low confidence Statistical Significance 0.3612 Supporting Reference Compounds 166 E-value 2811.6
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.222 Low confidence Statistical Significance 0.6324 Supporting Reference Compounds 487 E-value 4923.34
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.222 Low confidence Statistical Significance 0.7515 Supporting Reference Compounds 953 E-value 5850.29
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.256 Low confidence Statistical Significance 0.2916 Supporting Reference Compounds 125 E-value 2270.24
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.222 Low confidence Statistical Significance 0.5232 Supporting Reference Compounds 340 E-value 4073.3
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.222 Low confidence Statistical Significance 0.5659 Supporting Reference Compounds 376 E-value 4405.18
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.222 Low confidence Statistical Significance 0.5247 Supporting Reference Compounds 386 E-value 4084.52