[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CED0168018)

Record Information
Version1.0
Creation Date2026-08-22 14:32:57 UTC
Update Date2026-08-22 14:32:57 UTC
Accession NumberCHEM216513
Identification
Common Name[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
ClassSmall Molecule
Description
[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate belongs to the macrolactams, a class of phenylpropanoids and polyketides within the organic compounds. With an average molecular weight of 822.90 g/mol, [(7s,9e,11s,12r,13s,14r,15r,16r,17s,18s,19e,21z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is a heavy molecule. Its chemical formula is C43H58N4O12. This compound acts as a biological drug (PMC10421305, PMC11469058), a biological agonist (PMC3264657, PMC8050233), a biological antimicrobial agent (PMC2646121), and a biological antibacterial agent (PMC7500364). It is used as a treatment for tuberculosis (PMC11025081, PMC13074742, PMC4536949, PMC9668588) and has a therapeutic effect on prostate cancer (PMC9469194). However, it is associated with osteomalacia (PMC2253556, PMC2646121, PMC3264657). The substance is released from five recorded sources, including tobacco pipes (household cleaning & consumer products), the preparation of malt (food, food processing & cookware), and electrical & electronic equipment such as antennas, amplifiers, and electric hearing aids. Literature supports inhalation as a route of exposure (PMC10296137).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC43H58N4O12
Average Molecular Mass822.900 g/mol
Monoisotopic Mass822.405 g/mol
CAS Registry Number13292-46-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
InChI KeyJQXXHWHPUNPDRT-WLSIYKJHSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0bt9-1400001970-0a8ebda9569ce94a02adNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06re-2000002920-628b980fb3dafff8778cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fu-9100005200-d9f32b931d5916a06105Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-3000001980-5cb7b24c53679b91341aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08fr-6400004940-fccc2ad8301595d82dc4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-055f-9000006400-bb87850cfde7ace2b07cNot AvailableView Spectrum
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
3186.0Log mg/kg[1800:5700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Prostate cancerhas_therapeutic_effect_onNot AvailablePMC9469194
osteomalaciaassociated_withNot AvailablePMC2253556 , PMC2646121 , PMC3264657
tuberculosisis_treatment_forNot AvailablePMC11025081 , PMC13074742 , PMC4536949 , PMC4536949 , PMC9668588
legionellosisis_treatment_forNot AvailablePMC11485044
cellulitisis_treatment_forNot AvailablePMC7132439
Exposure Sources
Source IDSourceSectorReference
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
597ChemosterilantsAgriculture & land managementNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Solute carrier organic anion transporter family member 1B3 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B3Q9NPD5HumansPredicted (SEA)3.03612
Click to view 3D structureSolute carrier organic anion transporter family member 1A4O35913Rattus norvegicusPredicted (SEA)0.0778492
NH(3)-dependent NAD(+) synthetase structureClick to view 3D structureNH(3)-dependent NAD(+) synthetaseP08164Bacillus subtilis (strain 168)Predicted (SEA)0.155698
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)61.3452
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)62.7465
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)30.1276
Caspase-1 structureClick to view 3D structureCaspase-1P29466HumansPredicted (SEA)189.563
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)35.4214
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)226.775
Click to view 3D structureBile salt export pumpO70127Rattus norvegicusPredicted (SEA)2.17978
Enoyl-[acyl-carrier-protein] reductase [NADH] structureClick to view 3D structureEnoyl-[acyl-carrier-protein] reductase [NADH]P9WGR1Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)2.49118
Click to view 3D structureSolute carrier organic anion transporter family member 2B1O94956HumansPredicted (SEA)234.248
Click to view 3D structureSolute carrier organic anion transporter family member 1A1P46720Rattus norvegicusPredicted (SEA)25.0674
V-type proton ATPase subunit S1 structureClick to view 3D structureV-type proton ATPase subunit S1Q15904HumansPredicted (SEA)0.389246
Click to view 3D structureEndoplasminP41148Canis lupus familiarisPredicted (SEA)67.4953
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)2504.33
Heat shock protein HSP 90-beta structureClick to view 3D structureHeat shock protein HSP 90-betaP08238HumansPredicted (SEA)455.651
Click to view 3D structureActin, alpha skeletal muscleP68135Oryctolagus cuniculusPredicted (SEA)0.389246
Click to view 3D structureDNA topoisomerase 2P15348Drosophila melanogasterPredicted (SEA)13.1565
Click to view 3D structureV-type proton ATPase subunit CQ9U5N1Manduca sextaPredicted (SEA)5.3716
DNA-directed RNA polymerase subunit beta structureClick to view 3D structureDNA-directed RNA polymerase subunit betaP9WGY9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.0778492
Click to view 3D structureGag-Pol polyproteinP03359Woolly monkey sarcoma virusPredicted (SEA)0.233548
Click to view 3D structureDNA polymerase betaQ8K409Mus musculusPredicted (SEA)0.233548
Click to view 3D structureDNA-directed RNA polymerase subunit betaB7UPE2Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)0.233548
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)4.04816
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available