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CHEBI:52127 - (−)-glyceollin II

ChEBI IDCHEBI:52127
ChEBI Name(−)-glyceollin II
Stars
ASCII Name(-)-glyceollin II
DefinitionA benzofuropyranochromene that is 3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene substituted at positions 7a and 10 by hydroxy groups and at position 3 by a gem-dimethyl group.
Secondary ChEBI IDsCHEBI:91, CHEBI:52085
Last Modified18 October 2017
SubmitterKristian Axelsen, Marcus Ennis
DownloadsMolfile
FormulaC20H18O5
Net Charge0
Average Mass338.359
Monoisotopic Mass338.11542
SMILES[H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3c(cc12)C=CC(C)(C)O3
InChIInChI=1S/C20H18O5/c1-19(2)6-5-11-7-13-16(9-15(11)25-19)23-10-20(22)14-4-3-12(21)8-17(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m0/s1
InChIKeyDDJVLBCETGUEBO-AZUAARDMSA-N
Roles Classification
Biological Role:
phytoalexin  A toxin made by a plant that acts against an organism attacking it.
ChEBI Ontology
Outgoing Relation(s)
(−)-glyceollin II (CHEBI:52127) has role phytoalexin (CHEBI:26115)
(−)-glyceollin II (CHEBI:52127) is a benzofuropyranochromene (CHEBI:52130)
IUPAC Name 
(7S,12aS)-3,3-dimethyl-3H,7H-[1]benzofuro[3,2-c]pyrano[3,2-g]chromene-7a,10(12aH)-diol
Synonyms  Source
(-)-Glyceollin IIKEGG COMPOUND
glyceollin IIChEBI
UniProt Name  Source
glyceollin IIUniProt
Manual XrefsDatabases
C10422KEGG COMPOUND
WO2012006750Patent
US2011144195Patent
WO2009111428Patent
C00002531KNApSAcK
Registry NumbersSources
Reaxys:1664105Reaxys
CAS:67314-98-1SUBMITTER
CAS:67314-98-1ChemIDplus
Citations