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CHEBI:133905 - demethoxyaschantin

ChEBI IDCHEBI:133905
ChEBI Namedemethoxyaschantin
Stars
DefinitionA member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4.
Last Modified24 July 2024
SubmitterKeeva
DownloadsMolfile
FormulaC21H22O6
Net Charge0
Average Mass370.401
Monoisotopic Mass370.14164
SMILES[H][C@]12CO[C@H](c3ccc4c(c3)OCO4)[C@@]1([H])CO[C@@H]2c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3/t14-,15-,20+,21+/m0/s1
InChIKeyAWOGQCSIVCQXBT-VUEDXXQZSA-N
Species of MetaboliteComponentSourceComments
Apis cerana (ncbitaxon:7461) - MetaboLights (MTBLS379)
Zanthoxylum armatum (ncbitaxon:67938) stem (BTO:0001300) PubMed (24412550)
Teucrium viscidum (ncbitaxon:587682) whole plant (BTO:0001461) PubMed (23337296)
Magnolia biondii (ncbitaxon:86725)
flower bud (BTO:0000470) PubMed (7779269)
flower bud (BTO:0000470) PubMed (17628872)
Raulinoa echinata (ncbitaxon:1331808) leaf (BTO:0000713) PubMed (11704964)
Zanthoxylum rhetsa (ncbitaxon:1640437) bark (BTO:0001301) PubMed (27231889)
Geranium thunbergii (ncbitaxon:345239) whole plant (BTO:0001461) PubMed (17225459)
Artemisia gorgonum (ncbitaxon:401901) aerial part (BTO:0001658) PubMed (21982788)
Aiouea trinervis (ncbitaxon:881587) leaf (BTO:0000713) PubMed (24634118)
Aristolochia gigantea (ncbitaxon:12948) stem (BTO:0001300) PubMed (21178901)
Sassafras albidum (ncbitaxon:46945) bark (BTO:0001301) PubMed (26411017)
Leucophyllum ambiguum (ncbitaxon:1382326) - PubMed (12608853)
Zanthoxylum simulans (ncbitaxon:328402) - PubMed (26666037)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
demethoxyaschantin (CHEBI:133905) has role plant metabolite (CHEBI:76924)
demethoxyaschantin (CHEBI:133905) is a benzodioxoles (CHEBI:38298)
demethoxyaschantin (CHEBI:133905) is a dimethoxybenzene (CHEBI:51681)
demethoxyaschantin (CHEBI:133905) is a furofuran (CHEBI:47790)
demethoxyaschantin (CHEBI:133905) is a lignan (CHEBI:25036)
IUPAC Name 
5-[(1S,3aR,4S,6aR)-4-(3,4-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
Synonyms  Source
KobusinKNApSAcK
(+)-DemethoxyaschantinKEGG COMPOUND
(+)-SpinescinKNApSAcK
MethylpiperitolKNApSAcK
(+)-KobusinKNApSAcK
Manual XrefsDatabases
C17844KEGG COMPOUND
C00000643KNApSAcK
Registry NumbersSources
Reaxys:27130216Reaxys
Reaxys:4911656Reaxys
CAS:36150-23-9KEGG COMPOUND
CAS:36150-23-9ChemIDplus
Citations