CHEBI:52086 - glyceollin III

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ChEBI Name glyceollin III
ChEBI ID CHEBI:52086
Definition A benzofuropyranochromene that is 1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene substituted at positions 6a and 9 by hydroxy groups and at position 2 by a prop-1-en-2-yl group.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
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Formula C20H18O5
Net Charge 0
Average Mass 338.35390
Monoisotopic Mass 338.11542
InChI InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1
InChIKey MIYTVBARXCVVHZ-RYGJVYDSSA-N
SMILES [H][C@@]12Oc3cc(O)ccc3[C@]1(O)COc1cc3O[C@@H](Cc3cc21)C(C)=C
Roles Classification
Biological Role(s): phytoalexin
A toxin made by a plant that acts against an organism attacking it.
antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
Application(s): anti-estrogen
A drug which acts to reduce estrogenic activity in the body, either by reducing the amount of estrogen or by reducing the activity of whatever estrogen is present.
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ChEBI Ontology
Outgoing glyceollin III (CHEBI:52086) has role anti-estrogen (CHEBI:50751)
glyceollin III (CHEBI:52086) has role antifungal agent (CHEBI:35718)
glyceollin III (CHEBI:52086) has role phytoalexin (CHEBI:26115)
glyceollin III (CHEBI:52086) is a benzofuropyranochromene (CHEBI:52130)
IUPAC Name
(2S,6aS,11aS)-2-(prop-1-en-2-yl)-1,2-dihydro-6H-[1]benzofuro[3,2-c]furo[3,2-g]chromene-6a,9(11aH)-diol
Synonym Source
glyceollin III UniProt
Manual Xrefs Databases
C00009685 KNApSAcK
C15511 KEGG COMPOUND
Glyceollin_III Wikipedia
WO2012006750 Patent
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Registry Numbers Types Sources
1268819 Reaxys Registry Number Reaxys
61080-23-7 CAS Registry Number SUBMITTER
61080-23-7 CAS Registry Number ChemIDplus
Last Modified
28 July 2014