Hmdb loader
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-21 17:44:11 UTC
Update Date2022-03-07 03:18:14 UTC
HMDB IDHMDB0240249
Secondary Accession NumbersNone
Metabolite Identification
Common NameTritoqualine
DescriptionTritoqualine, also known as hypostamine or inhibostamin, belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide. In humans, tritoqualine is involved in the tritoqualine h1-antihistamine action pathway. Tritoqualine 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 Tritoqualine.
Structure
Data?1563892736
Synonyms
ValueSource
HypostamineKegg
35NZHMDB
554lHMDB
HypostaminHMDB
InhibostaminHMDB
L 554HMDB
LivalfaHMDB
TritocalineHMDB
4,5,6-Triethoxy-7-amino-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)phthalideHMDB
Chiesi brand OF tritoqualineHMDB
TritoqualinHMDB
TritoqualineHMDB
Chemical FormulaC26H32N2O8
Average Molecular Weight500.548
Monoisotopic Molecular Weight500.215865998
IUPAC Name7-amino-4,5,6-triethoxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,3-dihydro-2-benzofuran-1-one
Traditional Nametritoqualine
CAS Registry Number14504-73-5
SMILES
CCOC1=C(OCC)C(OCC)=C(N)C2=C1C(OC2=O)C1N(C)CCC2=CC3=C(OCO3)C(OC)=C12
InChI Identifier
InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
InChI KeyIRGJVQIJENCTQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalide isoquinolines. These are organic compounds with a structure characterized by an isoquinoline moiety linked to phthalide.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassPhthalide isoquinolines
Sub ClassNot Available
Direct ParentPhthalide isoquinolines
Alternative Parents
Substituents
  • Phthalide isoquinoline
  • Gallic acid or derivatives
  • Benzofuranone
  • Isobenzofuranone
  • Phthalide
  • Tetrahydroisoquinoline
  • Benzodioxole
  • Isocoumaran
  • Anisole
  • Alkyl aryl ether
  • Aralkylamine
  • Benzenoid
  • Vinylogous amide
  • Tertiary aliphatic amine
  • Tertiary amine
  • Amino acid or derivatives
  • Lactone
  • Carboxylic acid ester
  • Azacycle
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
Predicted Chromatographic Properties
Spectra
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 IDDB13711
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID65119
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTritoqualine
METLIN IDNot Available
PubChem Compound72145
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. Umezu K, Yuasa S, Ichikawa A: Inhibitory mechanism of tritoqualine on histamine release from mast cells. Biochem Pharmacol. 1986 Sep 15;35(18):3137-42. [PubMed:2428378 ]