EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:18200 - isoscoparin

Default Structure
ChEBI IDCHEBI:18200
ChEBI Nameisoscoparin
Stars
DefinitionA C-glycosyl compound that consists of chrysoeriol substituted by a 1,5-anhydro-D-glucitol moiety at position 6.
Secondary ChEBI IDsCHEBI:6057, CHEBI:6058, CHEBI:14480, CHEBI:24924, CHEBI:24925, CHEBI:28046
Last Modified16 May 2024
DownloadsMolfile
FormulaC22H22O11
Net Charge0
Average Mass462.407
Monoisotopic Mass462.11621
SMILESCOc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O
InChIInChI=1S/C22H22O11/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-14(32-12)6-11(26)17(19(16)28)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-24,26-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1
InChIKeyKOMUHHCFAXYRPO-DGHBBABESA-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)
isoscoparin (CHEBI:18200) has functional parent 4',5,7-trihydroxy-3'-methoxyflavone (CHEBI:16514)
isoscoparin (CHEBI:18200) has role metabolite (CHEBI:25212)
isoscoparin (CHEBI:18200) is a C-glycosyl compound (CHEBI:20857)
isoscoparin (CHEBI:18200) is a monomethoxyflavone (CHEBI:25401)
isoscoparin (CHEBI:18200) is a monosaccharide derivative (CHEBI:63367)
isoscoparin (CHEBI:18200) is a trihydroxyflavone (CHEBI:27116)
isoscoparin (CHEBI:18200) is a unclassifieds (CHEBI:27189)
isoscoparin (CHEBI:18200) is conjugate acid of isoscoparin-7-olate (CHEBI:58407)
Incoming Relation(s)
2''-O-(4-sinapoylarabinosyl)isoscoparin (CHEBI:75395) has functional parent isoscoparin (CHEBI:18200)
2''-O-α-L-arabinopyranosylisoscoparin (CHEBI:75396) has functional parent isoscoparin (CHEBI:18200)
2''-O-β-D-glucosylisoscoparin (CHEBI:75518) has functional parent isoscoparin (CHEBI:18200)
7-O-(6-sinapoylglucosyl)isoscoparin (CHEBI:75520) has functional parent isoscoparin (CHEBI:18200)
7-O-[α-L-rhamnosyl-(1→2)-β-D-glucosyl]isoscoparin (CHEBI:75433) has functional parent isoscoparin (CHEBI:18200)
7-O-β-D-glucosylisoscoparin (CHEBI:75559) has functional parent isoscoparin (CHEBI:18200)
isoscoparin 2''-O-[6-(E)-feruloylglucoside] (CHEBI:131831) has functional parent isoscoparin (CHEBI:18200)
isoscoparin-7-olate (CHEBI:58407) is conjugate base of isoscoparin (CHEBI:18200)
IUPAC Name 
(1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-6-yl]-D-glucitol
Synonyms  Source
6-β-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-benzopyran-4-oneChEBI
C-glucosyl-6 chrysoeriolKEGG COMPOUND
chrysoeriol 6-C-glucosideKEGG COMPOUND
isoorientin 3'-O-methyl etherChEBI
isoorientin 3'-methyl etherChEBI
isoscoparinKEGG COMPOUND
Manual XrefsDatabases
C00001058KNApSAcK
C05990KEGG COMPOUND
ISOSCOPARINMetaCyc
LMPK12110738LIPID MAPS
Registry NumbersSources
Reaxys:1444632Reaxys
CAS:20013-23-4KEGG COMPOUND
Citations