13-O-Desmethyltacrolimus (CED0064721)

Record Information
Version1.0
Creation Date2026-04-06 09:56:06 UTC
Update Date2026-05-21 12:36:52 UTC
SynCED IDCED0064721
Secondary Accession Numbers
  • CHEM122243
Identification
Common Name13-O-Desmethyltacrolimus
ClassSmall Molecule
Description
13-O-Desmethyltacrolimus is a compound found in or released from 13 recorded sources across multiple sectors. Within the healthcare, pharmaceuticals, and veterinary products sector, it is associated with medical devices. In the energy, oil, and gas sector, as well as in industrial manufacturing and chemical processing, the compound is found in lubricants. Its presence is also recorded in food, food processing, and cookware, specifically in food packaging. The compound is identified in the textiles, leather, and furnishings sector, where it is found in carpets, rugs, and synthetic textiles. Additionally, it is released from electrical and electronic equipment, including batteries, printed circuit boards, capacitors, wires and cables, and cell phones. There are two other sectors where the compound is recorded. Exposure to 13-O-Desmethyltacrolimus occurs through oral, inhalation, and touch routes.
Contaminant Type
  • PFAS
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaNot Available
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number139958-51-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C43H67NO12/c1-9-12-30-18-24(2)17-25(3)19-37(54-8)39-35(48)21-27(5)43(52,56-39)40(49)41(50)44-16-11-10-13-31(44)42(51)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)36(22-29)53-7/h9,18,20,25,27-33,35-39,45-46,48,52H,1,10-17,19,21-23H2,2-8H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35-,36+,37-,38+,39-,43+/m0/s1
InChI KeyOGJRKILIPRVJFS-MQQUBESA-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 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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
248.0 Log mg/kg [140:440]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
CEDs000007Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000120Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.Electrical & Electronic EquipmentNot Available
CEDs000121Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.Electrical & Electronic EquipmentNot Available
CEDs000125Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.Electrical & Electronic EquipmentNot Available
CEDs000130Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.Electrical & Electronic EquipmentNot Available
CEDs000138Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.Energy, oil & gasNot Available
CEDs000147Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.Food, food processing & cookwareNot Available
CEDs000174Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.Industrial manufacturing & chemical processingNot Available
CEDs000234Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000451Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.Textiles, leather & furnishingsNot Available
CEDs000454Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.Textiles, leather & furnishingsNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000492Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.Electrical & Electronic EquipmentNot Available
CEDs000493Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.Electrical & Electronic EquipmentNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Peptidyl-prolyl cis-trans isomerase FKBP1A structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP1AP62942HumansPredicted (SEA)
Prediction Confidence Score
0.527
Applicability Domain
0.944
Statistical Significance
1.30e-04
Supporting Reference Compounds
21
E-value
1.01204
Serine/threonine-protein kinase mTOR structureClick to view 3D structureSerine/threonine-protein kinase mTORP42345HumansPredicted (SEA)
Prediction Confidence Score
0.456
Applicability Domain
0.944
Statistical Significance
0.0044
Supporting Reference Compounds
403
E-value
34.6429
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)
Prediction Confidence Score
0.429
Applicability Domain
0.944
Statistical Significance
3.70e-04
Supporting Reference Compounds
104
E-value
2.88042
Peptidyl-prolyl cis-trans isomerase FKBP5 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP5Q13451HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.944
Statistical Significance
2.70e-04
Supporting Reference Compounds
16
E-value
2.10193
Protein phosphatase 3 catalytic subunit alpha structureClick to view 3D structureProtein phosphatase 3 catalytic subunit alphaQ08209HumansPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.944
Statistical Significance
2.60e-04
Supporting Reference Compounds
7
E-value
2.02408
Peptidyl-prolyl cis-trans isomerase FKBP1A structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP1AP26883Mus musculusPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.372
Statistical Significance
1.00e-04
Supporting Reference Compounds
2
E-value
0.778492
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.944
Statistical Significance
0.042
Supporting Reference Compounds
1538
E-value
327.2
Peptidyl-prolyl cis-trans isomerase FKBP1B structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP1BP68106HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.944
Statistical Significance
1.30e-04
Supporting Reference Compounds
8
E-value
1.01204
Solute carrier organic anion transporter family member 1B1 structureClick to view 3D structureSolute carrier organic anion transporter family member 1B1Q9Y6L6HumansPredicted (SEA)
Prediction Confidence Score
0.362
Applicability Domain
0.944
Statistical Significance
7.50e-04
Supporting Reference Compounds
82
E-value
5.83869
Peptidyl-prolyl cis-trans isomerase FKBP4 structureClick to view 3D structurePeptidyl-prolyl cis-trans isomerase FKBP4Q02790HumansPredicted (SEA)
Prediction Confidence Score
0.355
Applicability Domain
0.944
Statistical Significance
2.60e-04
Supporting Reference Compounds
16
E-value
2.02408
Nuclear receptor subfamily 1 group I member 2 structureClick to view 3D structureNuclear receptor subfamily 1 group I member 2O75469HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.944
Statistical Significance
0.002
Supporting Reference Compounds
146
E-value
15.8034
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.944
Statistical Significance
0.0091
Supporting Reference Compounds
126
E-value
71.232
Cytochrome P450 3A5 structureClick to view 3D structureCytochrome P450 3A5P20815HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.944
Statistical Significance
2.00e-04
Supporting Reference Compounds
20
E-value
1.55698
Splicing factor 3B subunit 3 structureClick to view 3D structureSplicing factor 3B subunit 3Q15393HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.944
Statistical Significance
2.00e-05
Supporting Reference Compounds
6
E-value
0.155698
Click to view 3D structureSerine/threonine-protein kinase mTORQ9JLN9Mus musculusPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.372
Statistical Significance
0.0296
Supporting Reference Compounds
20
E-value
230.589
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.372
Statistical Significance
0.4206
Supporting Reference Compounds
139
E-value
3274.73
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.372
Statistical Significance
0.9584
Supporting Reference Compounds
1245
E-value
7461.23
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.188
Applicability Domain
0.372
Statistical Significance
0.9478
Supporting Reference Compounds
825
E-value
7378.55
Endoplasmin structureClick to view 3D structureEndoplasminP41148Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.203 Low confidence
Statistical Significance
0.0269
Supporting Reference Compounds
17
E-value
209.337
ATP synthase subunit beta, mitochondrial structureClick to view 3D structureATP synthase subunit beta, mitochondrialP00830Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.18
Applicability Domain
0.18 Low confidence
Statistical Significance
3.90e-04
Supporting Reference Compounds
1
E-value
3.03612
Heat shock protein HSP 90-alpha structureClick to view 3D structureHeat shock protein HSP 90-alphaP07900HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.203 Low confidence
Statistical Significance
0.5841
Supporting Reference Compounds
109
E-value
4547.41
Heat shock protein HSP 90-beta structureClick to view 3D structureHeat shock protein HSP 90-betaP08238HumansPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.203 Low confidence
Statistical Significance
0.1927
Supporting Reference Compounds
30
E-value
1500.54
Pyruvate kinase PKM structureClick to view 3D structurePyruvate kinase PKMP14618HumansPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.372
Statistical Significance
0.1481
Supporting Reference Compounds
29
E-value
1152.79
Click to view 3D structureNicotinic acetylcholine receptor alpha1 subunitO46128Heliothis virescensPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.172 Low confidence
Statistical Significance
0.0048
Supporting Reference Compounds
1
E-value
37.6012
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.178 Low confidence
Statistical Significance
0.939
Supporting Reference Compounds
527
E-value
7310.12
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available