EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:7853 - oxyacanthine

ChEBI IDCHEBI:7853
ChEBI Nameoxyacanthine
Stars
DefinitionA macrocycle that is oxyacanthan that is substituted by methoxy groups at positions 6, 6', and 7, methyl groups at positions 2 and 2', and a hydroxy group at the 12' position.
Last Modified12 August 2016
DownloadsMolfile
FormulaC37H40N2O6
Net Charge0
Average Mass608.735
Monoisotopic Mass608.28864
SMILES[H][C@]12Cc3ccc(cc3)Oc3cc(ccc3O)C[C@]3([H])c4cc(c(OC)cc4CCN3C)Oc3c(OC)c(OC)cc(c31)CCN2C
InChIInChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)17-23-8-11-30(40)31(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
InChIKeyHGNHIFJNOKGSKI-WDYNHAJCSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
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)
oxyacanthine (CHEBI:7853) has parent hydride oxyacanthan (CHEBI:36323)
oxyacanthine (CHEBI:7853) is a bisbenzylisoquinoline alkaloid (CHEBI:133004)
oxyacanthine (CHEBI:7853) is a isoquinolines (CHEBI:24922)
oxyacanthine (CHEBI:7853) is a macrocycle (CHEBI:51026)
oxyacanthine (CHEBI:7853) is a phenols (CHEBI:33853)
oxyacanthine (CHEBI:7853) is a tertiary amino compound (CHEBI:50996)
IUPAC Name 
6,6',7-trimethoxy-2,2'-dimethyloxyacanthan-12'-ol
Synonyms  Source
OxyacanthineKEGG COMPOUND
oxycanthineChemIDplus
vinetineChEBI
Manual XrefsDatabases
C09598KEGG COMPOUND
C00001897KNApSAcK
Registry NumbersSources
Reaxys:78855Reaxys
CAS:548-40-3KEGG COMPOUND
CAS:548-40-3ChemIDplus