Actinomycin D (CED0001480)

Record Information
Version1.0
Creation Date2016-05-20 16:10:18 UTC
Update Date2026-05-14 16:54:29 UTC
Accession NumberCHEM016002
Identification
Common NameActinomycin D
ClassSmall Molecule
Description
Actinomycin D is a compound with the chemical formula C10H12O2 and an average molecular weight of 164.20 g/mol. Actinomycin D belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This substance is found in or released from 13 recorded sources. Within healthcare, pharmaceuticals, and veterinary products, it is used as antibiotics and antineoplastic agents. It is also associated with food preservation and food contact materials. Other recorded sources include ladders in building and construction, as well as household cleaning and consumer products such as pipe accessories, tobacco smoke filters, and perfumes within detergents and soaps. Additionally, it is found in electrical and electronic equipment, specifically electrodes, thin magnetic films, electric hearing aids, conductors or conductive bodies characterised by the conductive materials, and antennas. Recorded exposure routes for the compound include oral, intravenous, inhalation, and touch. At the molecular level, Actinomycin D acts on three recorded protein targets. It serves as an inhibitor of DNA topoisomerase 1 (TOP1), DNA topoisomerase 2-alpha (TOP2A), and DNA topoisomerase 2-beta (TOP2B).
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
beta-Isodurylic acidChEBI
Mesitoic acidChEBI
Mesitylenecarboxylic acidChEBI
b-IsodurylateGenerator
b-Isodurylic acidGenerator
beta-IsodurylateGenerator
Β-isodurylateGenerator
Β-isodurylic acidGenerator
MesitoateGenerator
MesitylenecarboxylateGenerator
2,4,6-TrimethylbenzoateGenerator
Mesitylenecarboxylic acid, sodium saltMeSH
Chemical FormulaC10H12O2
Average Molecular Mass164.204 g/mol
Monoisotopic Mass164.084 g/mol
CAS Registry Number50-76-0
IUPAC Name2,4,6-trimethylbenzoic acid
Traditional Name2,4,6-trimethylbenzoic acid
SMILESCC1=CC(C)=C(C(O)=O)C(C)=C1
InChI IdentifierInChI=1S/C10H12O2/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5H,1-3H3,(H,11,12)
InChI KeyFFFIRKXTFQCCKJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.43 g/LALOGPS
logP2.37ALOGPS
logP3.17ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.44 m³·mol⁻¹ChemAxon
Polarizability18.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-77179c960830c77c714dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0900000000-7841a70d9f81340cd800Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avj-2900000000-cc4a4de300026959b7f6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-e25a053f42b04bb8fdaaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02t9-0900000000-d8f2dc8843eaffbdfa26Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-0900000000-993ef4ccad8504465c9dNot 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
2595.0Log mg/kg[1500:4600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
233BrushesPersonal care & cosmeticsNot Available
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
358Antineoplastic agentsHealthcare, pharmaceuticals & veterinary productsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
498LaddersBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
545Food PreservationFood, food processing & cookwareNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
Pathways
1 pathway
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLactoylglutathione lyaseQ9CPU0Mus musculusPredicted (SEA)0.467095
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)400.69
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)311.163
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)181.077
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)276.52
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)139.661
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)338.878
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)165.975
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)207.78
Click to view 3D structureCytosolic carboxypeptidase 2Q5U5Z8HumansPredicted (SEA)1.24559
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)154.842
Click to view 3D structureNS3A3EZJ3Hepatitis C virusPredicted (SEA)41.4158
Click to view 3D structureTrans-cinnamate 4-monooxygenaseQ04468Helianthus tuberosusPredicted (SEA)9.49761
Click to view 3D structureProtein TatP04608Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)Predicted (SEA)62.5908
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)215.564
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)112.336
D-amino-acid oxidase structureClick to view 3D structureD-amino-acid oxidaseP14920HumansPredicted (SEA)19.6959
Small ubiquitin-related modifier 1 structureClick to view 3D structureSmall ubiquitin-related modifier 1P63165HumansPredicted (SEA)157.567
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)20.3186
Click to view 3D structureCarbonic anhydraseQ2PCB5Dicentrarchus labraxPredicted (SEA)7.16213
Click to view 3D structureBeta-lactamaseQ44079Aeromonas hydrophilaPredicted (SEA)14.7135
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)134.056
3-hydroxyanthranilate 3,4-dioxygenase structureClick to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46952HumansPredicted (SEA)1.08989
Click to view 3D structure3-hydroxyanthranilate 3,4-dioxygenaseP46953Rattus norvegicusPredicted (SEA)1.08989
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)13.8572
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 IDNot Available
ChEBI ID64830
PubChem Compound ID10194
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References