EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:68056 - protuboxepin B

ChEBI IDCHEBI:68056
ChEBI Nameprotuboxepin B
Stars
DefinitionAn organic heterotricyclic compound that is 10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione substituted by a benzyl group at position 8 and an isopropyl group at position 11. It has been isolated from Aspergillus species.
Last Modified13 January 2014
DownloadsMolfile
FormulaC21H21N3O3
Net Charge0
Average Mass363.417
Monoisotopic Mass363.15829
SMILESCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)n2c1nc1c(c2=O)C=CC=CO1
InChIInChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyHGLNJXVDQPBAOO-SJORKVTESA-N
Species of MetaboliteComponentSourceComments
Aspergillus sp. (ncbitaxon:5065) - PubMed (21366228) Ethylacetate extract of combined agar media Strain: SF 5044
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
protuboxepin B (CHEBI:68056) has role Aspergillus metabolite (CHEBI:76956)
protuboxepin B (CHEBI:68056) is a cyclic ether (CHEBI:37407)
protuboxepin B (CHEBI:68056) is a lactam (CHEBI:24995)
protuboxepin B (CHEBI:68056) is a organic heterotricyclic compound (CHEBI:26979)
protuboxepin B (CHEBI:68056) is a organonitrogen heterocyclic compound (CHEBI:38101)
IUPAC Name 
(8R*,11S*)-8-benzyl-11-(propan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione
Registry NumbersSources
Reaxys:21548695Reaxys
Citations