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CHEBI:3740 - cleomiscosin A

ChEBI IDCHEBI:3740
ChEBI Namecleomiscosin A
Stars
DefinitionAn organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity.
Last Modified28 July 2014
DownloadsMolfile
FormulaC20H18O8
Net Charge0
Average Mass386.356
Monoisotopic Mass386.10017
SMILES[H][C@]1(c2ccc(O)c(OC)c2)Oc2c(OC)cc3ccc(=O)oc3c2O[C@@H]1CO
InChIInChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
InChIKeyOCBGWPJNUZMLCA-NVXWUHKLSA-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.
Application:
anti-inflammatory agent  Any compound that has anti-inflammatory effects.
ChEBI Ontology
Outgoing Relation(s)
cleomiscosin A (CHEBI:3740) has role anti-inflammatory agent (CHEBI:67079)
cleomiscosin A (CHEBI:3740) has role metabolite (CHEBI:25212)
cleomiscosin A (CHEBI:3740) is a aromatic ether (CHEBI:35618)
cleomiscosin A (CHEBI:3740) is a organic heterotricyclic compound (CHEBI:26979)
cleomiscosin A (CHEBI:3740) is a phenols (CHEBI:33853)
cleomiscosin A (CHEBI:3740) is a primary alcohol (CHEBI:15734)
cleomiscosin A (CHEBI:3740) is a δ-lactone (CHEBI:18946)
IUPAC Name 
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one
Synonym  Source
Cleomiscosin AKEGG COMPOUND
Manual XrefsDatabases
C09922KEGG COMPOUND
C00002984KNApSAcK
Registry NumbersSources
Reaxys:6773036Reaxys
CAS:76948-72-6KEGG COMPOUND
Citations