EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:2535 - alangicine

ChEBI IDCHEBI:2535
ChEBI Namealangicine
Stars
DefinitionAn isoquinoline alkaloid that is 1',2'-didehydroemetan bearing two hydroxy substituents at positions 6' and 9 as well as three methoxy substituents at positions 7', 10 and 11.
Last Modified30 January 2015
DownloadsMolfile
FormulaC28H36N2O5
Net Charge0
Average Mass480.605
Monoisotopic Mass480.26242
SMILES[H][C@]1(CC2=NCCc3cc(O)c(OC)cc32)C[C@@]2([H])c3cc(OC)c(OC)c(O)c3CCN2C[C@@H]1CC
InChIInChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1
InChIKeyRVJBPTBCDSPZDC-CEXJFXJFSA-N
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
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)
alangicine (CHEBI:2535) has parent hydride emetan (CHEBI:36380)
alangicine (CHEBI:2535) has role plant metabolite (CHEBI:76924)
alangicine (CHEBI:2535) is a aromatic ether (CHEBI:35618)
alangicine (CHEBI:2535) is a isoquinoline alkaloid (CHEBI:24921)
alangicine (CHEBI:2535) is a isoquinolines (CHEBI:24922)
alangicine (CHEBI:2535) is a polyphenol (CHEBI:26195)
alangicine (CHEBI:2535) is a pyridoisoquinoline (CHEBI:61692)
IUPAC Names 
(2R,3R,11bS)-3-ethyl-2-(6-hydroxy-7-methoxy-3,4-dihydroisoquinolin-1-ylmethyl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-8-ol
7',10,11-trimethoxy-1',2'-didehydroemetan-6',9-diol
Synonym  Source
AlangicineKEGG COMPOUND
Manual XrefsDatabases
C09327KEGG COMPOUND
C00001795KNApSAcK
Registry NumbersSources
Reaxys:905503Reaxys
CAS:16531-04-7KEGG COMPOUND