EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:128495 - (1S)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide

ChEBI IDCHEBI:128495
ChEBI Name(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide
Stars
DownloadsMolfile
FormulaC26H35N5O6S
Net Charge0
Average Mass545.662
Monoisotopic Mass545.23080
SMILESCCS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1c(C)noc1C)[C@H](CO)c1c2c2ccc(OC)cc2n1C
InChIInChI=1S/C26H35N5O6S/c1-6-38(34,35)30-11-9-26(10-12-30)15-31(25(33)27-23-16(2)28-37-17(23)3)21(14-32)24-22(26)19-8-7-18(36-5)13-20(19)29(24)4/h7-8,13,21,32H,6,9-12,14-15H2,1-5H3,(H,27,33)/t21-/m1/s1
InChIKeyYLJRINDHTKJIMW-OAQYLSRUSA-N
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1'-ethylsulfonyl-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide (CHEBI:128495) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-40049LINCS