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CHEBI:220200 - Isochaetominine

ChEBI IDCHEBI:220200
ChEBI NameIsochaetominine
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H18N4O4
Net Charge0
Average Mass402.410
Monoisotopic Mass402.13281
SMILESC[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@H](n4cnc5ccccc5c4=O)C(=O)N1[C@@H]23
InChIInChI=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
InChIKeyGEURDGODABUDHB-DLRNMSQQSA-N
Species of MetaboliteComponentSourceComments
Aspergillus fumigatus (ncbitaxon:746128) - PubMed (26363876)
ChEBI Ontology
Outgoing Relation(s)
Isochaetominine (CHEBI:220200) is a pyridoindole (CHEBI:48888)
IUPAC Name 
(1S,10S,13S,15S)-1-hydroxy-10-methyl-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
Manual XrefsDatabases
78441383ChemSpider