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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 16:38:59 UTC
Update Date2022-03-07 03:18:13 UTC
HMDB IDHMDB0240220
Secondary Accession NumbersNone
Metabolite Identification
Common NameTalastine
DescriptionTalastine belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group. In humans, talastine is involved in the talastine h1-antihistamine action pathway. Talastine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Talastine.
Structure
Data?1563892731
Synonyms
ValueSource
AganonHMDB, MeSH
AhanonHMDB, MeSH
HL 2186HMDB
BenzylphthalazoneHMDB
TalastineHMDB
4-Benzyl-2-(2-dimethylaminoethyl)phthalazin-1-(2H)-oneMeSH, HMDB
Talastine monohydrochlorideMeSH, HMDB
Chemical FormulaC19H21N3O
Average Molecular Weight307.397
Monoisotopic Molecular Weight307.168462308
IUPAC Name4-benzyl-2-[2-(dimethylamino)ethyl]-1,2-dihydrophthalazin-1-one
Traditional Nametalastine
CAS Registry Number16188-61-7
SMILES
CN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O
InChI Identifier
InChI=1S/C19H21N3O/c1-21(2)12-13-22-19(23)17-11-7-6-10-16(17)18(20-22)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChI KeyLCAAMXMULMCKLJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalazinones. Phthalazinones are compounds containing a phthalazine bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhthalazinones
Alternative Parents
Substituents
  • Phthalazinone
  • Pyridazinone
  • Monocyclic benzene moiety
  • Pyridazine
  • Benzenoid
  • Heteroaromatic compound
  • Lactam
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
Process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.25ALOGPS
logP2.91ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.91 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity93.63 m³·mol⁻¹ChemAxon
Polarizability34.34 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+173.57731661259
AllCCS[M-H]-180.84631661259
DeepCCS[M+H]+171.02430932474
DeepCCS[M-H]-168.66630932474
DeepCCS[M-2H]-201.55230932474
DeepCCS[M+Na]+177.11730932474
AllCCS[M+H]+173.632859911
AllCCS[M+H-H2O]+170.132859911
AllCCS[M+NH4]+176.832859911
AllCCS[M+Na]+177.732859911
AllCCS[M-H]-180.832859911
AllCCS[M+Na-2H]-180.532859911
AllCCS[M+HCOO]-180.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TalastineCN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O3465.3Standard polar33892256
TalastineCN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O2575.1Standard non polar33892256
TalastineCN(C)CCN1N=C(CC2=CC=CC=C2)C2=C(C=CC=C2)C1=O2594.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Talastine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 10V, Positive-QTOFsplash10-0a4i-1049000000-f22a5d9e6ab7284c64812017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 20V, Positive-QTOFsplash10-03k9-4191000000-09349574e892c4823c682017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 40V, Positive-QTOFsplash10-05fr-9140000000-f3dc755f67397871988d2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 10V, Negative-QTOFsplash10-0a4i-1039000000-d2c191cc27b2fb5780612017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 20V, Negative-QTOFsplash10-0a4i-1296000000-7fd208944aafc507a9fd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 40V, Negative-QTOFsplash10-0550-9180000000-e5c200e349a7445f6ef22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 10V, Positive-QTOFsplash10-0a4i-0009000000-9cadee9fb7834616dbdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 20V, Positive-QTOFsplash10-0bt9-6198000000-54b831472b27199adba72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 40V, Positive-QTOFsplash10-0006-9830000000-e604e5756dd4d33b0a8e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 10V, Negative-QTOFsplash10-0a4i-0019000000-184b3fb73a6b4b5c80cd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 20V, Negative-QTOFsplash10-052r-0092000000-c7e53c05c1958b20cc0f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Talastine 40V, Negative-QTOFsplash10-0arr-1930000000-2c757986c444252f2fb02021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13349
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID59065
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTalastine
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Richter G, Kuhn E: [Talastine (Ahanon) as a cause of allergic drug exanthema]. Dermatol Monatsschr. 1990;176(2-3):111-3. [PubMed:1973126 ]