Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 06:53:22 UTC
Update Date2022-08-31 06:40:41 UTC
Metabolite IDMMDBc0016207
Metabolite Identification
Common NameIsochaetominine
DescriptionIsochaetominine belongs to the class of organic compounds known as pyridoindolones. These are pyridoindoles with a structure that contains an indole moiety bearing a ketone. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on Isochaetominine.
Structure
SynonymsNot Available
Molecular FormulaC22H18N4O4
Average Mass402.41
Monoisotopic Mass402.132805076
IUPAC Name(1S,10S,13S,15S)-1-hydroxy-10-methyl-13-(4-oxo-3,4-dihydroquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2,4,6-triene-9,12-dione
Traditional Name(1S,10S,13S,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2,4,6-triene-9,12-dione
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)N2C(=O)[C@]([H])(C[C@]3(O)C4=CC=CC=C4N(C1=O)[C@]23[H])N1C=NC2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C22H18N4O4/c1-12-18(27)26-16-9-5-3-7-14(16)22(30)10-17(20(29)25(12)21(22)26)24-11-23-15-8-4-2-6-13(15)19(24)28/h2-9,11-12,17,21,30H,10H2,1H3/t12-,17-,21-,22-/m0/s1
InChI KeyGEURDGODABUDHB-DLRNMSQQSA-N