EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:128222 - (1S)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide

ChEBI IDCHEBI:128222
ChEBI Name(1S)-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-2-(1-oxopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide
Stars
DownloadsMolfile
FormulaC26H33N5O5
Net Charge0
Average Mass495.580
Monoisotopic Mass495.24817
SMILESCCC(=O)N1CC2(CCN(C(=O)Nc3c(C)noc3C)CC2)c2c(nc3cc(OC)ccc23)[C@H]1CO
InChIInChI=1S/C26H33N5O5/c1-5-21(33)31-14-26(8-10-30(11-9-26)25(34)28-23-15(2)29-36-16(23)3)22-18-7-6-17(35-4)12-19(18)27-24(22)20(31)13-32/h6-7,12,20,27,32H,5,8-11,13-14H2,1-4H3,(H,28,34)/t20-/m1/s1
InChIKeyVMAIHIRLRJTNCQ-HXUWFJFHSA-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-(hydroxymethyl)-7-methoxy-2-(1-oxopropyl)-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide (CHEBI:128222) is a harmala alkaloid (CHEBI:61379)
Manual XrefsDatabases
LSM-39777LINCS