Aureothricin (CED0023542)

Record Information
Version1.0
Creation Date2026-03-31 21:06:31 UTC
Update Date2026-05-20 19:29:27 UTC
SynCED IDCED0023542
Secondary Accession Numbers
  • CHEM057956
Identification
Common NameAureothricin
ClassSmall Molecule
Description
Aureothricin is an organic nitrogen compound with the chemical formula C9H10N2O2S2 and an average molecular weight of 242.31 g/mol. Aureothricin belongs to the n-arylamides, a subclass of organonitrogen compounds within the organic compounds. This compound is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products, specifically antibiotics. Recorded exposure routes for the substance include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Methyl-6-propionamido-1,2-dithiolo[4,3-b]pyrrol-5(4H)-oneChEBI
N-(4,5-Dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)propionamideChEBI
N-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6- yl}propanamideChEBI
Propanoyl-pyrrothineChEBI
PropionopyrrothineChEBI
Chemical FormulaC9H10N2O2S2
Average Molecular Mass242.310 g/mol
Monoisotopic Mass242.018 g/mol
CAS Registry Number574-95-8
IUPAC NameN-{4-methyl-5-oxo-4H,5H-[1,2]dithiolo[4,3-b]pyrrol-6-yl}propanimidic acid
Traditional NameN-{4-methyl-5-oxo-[1,2]dithiolo[4,3-b]pyrrol-6-yl}propanimidic acid
SMILESCCC(=O)NC1=C2SSC=C2N(C)C1=O
InChI IdentifierInChI=1S/C9H10N2O2S2/c1-3-6(12)10-7-8-5(4-14-15-8)11(2)9(7)13/h4H,3H2,1-2H3,(H,10,12)
InChI KeyUGZYFXMSMFMTSM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassN-arylamides
Direct ParentN-arylamides
Alternative Parents
Substituents
  • N-arylamide
  • N-methylpyrrole
  • Substituted pyrrole
  • Pyrrole
  • Heteroaromatic compound
  • 1,2-dithiole
  • Dithiole
  • Carboxamide group
  • Lactam
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organoheterocyclic compound
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.51 g/LALOGPS
logP1.25ALOGPS
logP0.99ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.34ChemAxon
pKa (Strongest Basic)0.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.9 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.5 m³·mol⁻¹ChemAxon
Polarizability24.07 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
443.0 Log mg/kg [250:790]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000306Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.Healthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
DNA dC->dU-editing enzyme APOBEC-3G structureClick to view 3D structureDNA dC->dU-editing enzyme APOBEC-3GQ9HC16HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.318
Statistical Significance
0.0077
Supporting Reference Compounds
76
E-value
60.3331
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.242 Low confidence
Statistical Significance
0.0607
Supporting Reference Compounds
105
E-value
472.389
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.229 Low confidence
Statistical Significance
0.2308
Supporting Reference Compounds
215
E-value
1797.15
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.318
Statistical Significance
0.3514
Supporting Reference Compounds
343
E-value
2735.31
Transient receptor potential cation channel subfamily V member 4 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 4Q9HBA0HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.227 Low confidence
Statistical Significance
0.0959
Supporting Reference Compounds
32
E-value
746.263
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.25 Low confidence
Statistical Significance
0.5217
Supporting Reference Compounds
391
E-value
4061.32
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.215 Low confidence
Statistical Significance
0.863
Supporting Reference Compounds
1301
E-value
6718.62
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.242 Low confidence
Statistical Significance
0.5604
Supporting Reference Compounds
425
E-value
4362.36
Adenosine receptor A2b structureClick to view 3D structureAdenosine receptor A2bP29275HumansPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.211 Low confidence
Statistical Significance
0.3768
Supporting Reference Compounds
187
E-value
2933.2
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.227 Low confidence
Statistical Significance
0.1652
Supporting Reference Compounds
70
E-value
1285.76
Sterol O-acyltransferase 1 structureClick to view 3D structureSterol O-acyltransferase 1P35610HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.234 Low confidence
Statistical Significance
0.1238
Supporting Reference Compounds
36
E-value
963.851
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.246 Low confidence
Statistical Significance
0.8169
Supporting Reference Compounds
955
E-value
6359.35
Click to view 3D structureAdenosine receptor A2aP30543Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.201
Applicability Domain
0.211 Low confidence
Statistical Significance
0.3198
Supporting Reference Compounds
174
E-value
2489.85
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.246 Low confidence
Statistical Significance
0.7991
Supporting Reference Compounds
953
E-value
6221.32
Adenosine receptor A2a structureClick to view 3D structureAdenosine receptor A2aP29274HumansPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.211 Low confidence
Statistical Significance
0.5794
Supporting Reference Compounds
303
E-value
4510.9
Click to view 3D structureAdenosine receptor A1P25099Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.199
Applicability Domain
0.209 Low confidence
Statistical Significance
0.3545
Supporting Reference Compounds
221
E-value
2759.68
Click to view 3D structureImidazoleglycerol-phosphate dehydrataseP0CO23Cryptococcus neoformans var. neoformans B-3501APredicted (SEA)
Prediction Confidence Score
0.197
Applicability Domain
0.197 Low confidence
Statistical Significance
1.00e-03
Supporting Reference Compounds
1
E-value
7.78492
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.211 Low confidence
Statistical Significance
0.5826
Supporting Reference Compounds
302
E-value
4535.18
Click to view 3D structureAcyl-CoA:cholesterol acyltransferaseQ95214Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.234 Low confidence
Statistical Significance
0.0161
Supporting Reference Compounds
10
E-value
125.259
Click to view 3D structureAdenosine receptor A2aP46616Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.196
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0299
Supporting Reference Compounds
27
E-value
232.769
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)
Prediction Confidence Score
0.195
Applicability Domain
0.246 Low confidence
Statistical Significance
0.7418
Supporting Reference Compounds
536
E-value
5774.62
Click to view 3D structureAdenosine receptor A1P47745Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.2 Low confidence
Statistical Significance
0.0349
Supporting Reference Compounds
38
E-value
271.382
Click to view 3D structureAdenosine receptor A1P28190Bos taurusPredicted (SEA)
Prediction Confidence Score
0.194
Applicability Domain
0.25 Low confidence
Statistical Significance
0.1882
Supporting Reference Compounds
72
E-value
1465.04
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.216 Low confidence
Statistical Significance
0.8848
Supporting Reference Compounds
797
E-value
6888.18
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.208 Low confidence
Statistical Significance
0.3728
Supporting Reference Compounds
128
E-value
2902.45
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDC00018653
BiGG IDNot Available
BioCyc IDCPD-17938
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID61737
ChEBI ID156452
PubChem Compound ID68460
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available