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CHEBI:177518 - Crolibulin

ChEBI IDCHEBI:177518
ChEBI NameCrolibulin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H17BrN4O3
Net Charge0
Average Mass417.263
Monoisotopic Mass416.04840
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3c2ccc(N)c3N)cc(Br)c1OC
InChIInChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
InChIKeyJXONINOYTKKXQQ-CQSZACIVSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Crolibulin (CHEBI:177518) is a neoflavonoid (CHEBI:71971)
IUPAC Name 
(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
Manual XrefsDatabases
DB12925DrugBank
28528971ChemSpider
BG0PDBeChem
D09882KEGG DRUG
Registry NumbersSources
CAS:1000852-17-4ChemIDplus