Caerulomycin A (CED0018414)

Record Information
Version1.0
Creation Date2026-03-31 20:50:10 UTC
Update Date2026-08-18 15:59:37 UTC
Accession NumberCHEM057880
Identification
Common NameCaerulomycin A
ClassSmall Molecule
Description
Caerulomycin A is an organic compound with the formula C12H11N3O2 and an average molecular weight of 229.23 g/mol. Caerulomycin A belongs to the bipyridines and oligopyridines, a subclass of pyridines and derivatives within the organic compounds. It is identified as an organoheterocyclic compound. This substance is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded exposure routes for the compound include oral and inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(e)-4-Methoxy-(2,2'-bipyridine)-6-carbaldehyde oximeChEBI
(e)-4-Methoxy-2,2'-bipyridyl-6-aldoximeChEBI
CerulomycinChEBI
CaerulomycinMeSH
Chemical FormulaC12H11N3O2
Average Molecular Mass229.230 g/mol
Monoisotopic Mass229.085 g/mol
CAS Registry Number21802-37-9
IUPAC Name(E)-N-({4-methoxy-[2,2'-bipyridine]-6-yl}methylidene)hydroxylamine
Traditional Name(E)-N-({4-methoxy-[2,2'-bipyridine]-6-yl}methylidene)hydroxylamine
SMILESNot Available
InChI IdentifierInChI=1S/C12H11N3O2/c1-17-10-6-9(8-14-16)15-12(7-10)11-4-2-3-5-13-11/h2-8,16H,1H3/b14-8+
InChI KeyJCTRJRHLGOKMCF-RIYZIHGNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassBipyridines and oligopyridines
Direct ParentBipyridines and oligopyridines
Alternative Parents
Substituents
  • Bipyridine
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Aldoxime
  • Azacycle
  • Ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.3 g/LALOGPS
logP2.02ALOGPS
logP2.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.6ChemAxon
pKa (Strongest Basic)2.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area67.6 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity62.62 m³·mol⁻¹ChemAxon
Polarizability23.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
1584.0Log mg/kg[890:2800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLuciferin 4-monooxygenaseP08659Photinus pyralisPredicted (SEA)25.6902
Click to view 3D structureNonstructural protein 1Q194T2Influenza A virusPredicted (SEA)19.5402
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)161.693
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit structureClick to view 3D structureSerine/threonine-protein phosphatase PP1-alpha catalytic subunitP62136HumansPredicted (SEA)4.51525
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)128.451
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)143.788
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)1033.37
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)759.03
Click to view 3D structureTegument protein VP16P06492Herpes simplex virus (type 1 / strain 17)Predicted (SEA)31.2954
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)378.269
Core-binding factor subunit beta structureClick to view 3D structureCore-binding factor subunit betaQ13951HumansPredicted (SEA)0.778492
Photoreceptor-specific nuclear receptor structureClick to view 3D structurePhotoreceptor-specific nuclear receptorQ9Y5X4HumansPredicted (SEA)60.6445
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)181.856
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)181.856
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)30.9061
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)153.83
Adenosine receptor A1 structureClick to view 3D structureAdenosine receptor A1P30542HumansPredicted (SEA)294.737
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)572.27
Plasma kallikrein structureClick to view 3D structurePlasma kallikreinP03952HumansPredicted (SEA)344.249
Click to view 3D structureG-protein coupled receptor 39Q5U431Mus musculusPredicted (SEA)2.10193
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)2871.94
Type-1 angiotensin II receptor structureClick to view 3D structureType-1 angiotensin II receptorP30556HumansPredicted (SEA)282.048
Click to view 3D structureGenome polyproteinQ69422GB virus-BPredicted (SEA)9.03051
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)203.342
Coagulation factor XI structureClick to view 3D structureCoagulation factor XIP03951HumansPredicted (SEA)248.028
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10401559
ChEBI ID69231
PubChem Compound ID135514797
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21770434