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CHEBI:65821 - ehretianone

ChEBI IDCHEBI:65821
ChEBI Nameehretianone
Stars
DefinitionAn organic heterotetracyclic compound that is 9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione substituted by a hydroxy group at position 7, a methyl group at position 12 and a prenyl group at position 9a. Isolated from the root barks of Ehretia buxifolia, it exhibits antisnake venom activity.
Last Modified17 January 2013
DownloadsMolfile
FormulaC22H22O4
Net Charge0
Average Mass350.414
Monoisotopic Mass350.15181
SMILES[H][C@]12C=C(C)C[C@@]3(Oc4ccc(O)cc41)C(=O)C=CC(=O)[C@]23CC=C(C)C
InChIInChI=1S/C22H22O4/c1-13(2)8-9-21-17-10-14(3)12-22(21,20(25)7-6-19(21)24)26-18-5-4-15(23)11-16(17)18/h4-8,10-11,17,23H,9,12H2,1-3H3/t17-,21-,22+/m0/s1
InChIKeyHBDVLYQTRSOPRO-BULFRSBZSA-N
Species of MetaboliteComponentSourceComments
Ehretia buxifolia (IPNI:115986-1) root (BTO:0001188) PubMed (8759162) Previous component: root bark;
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:
antidote  Any protective agent counteracting or neutralizing the action of poisons.
ChEBI Ontology
Outgoing Relation(s)
ehretianone (CHEBI:65821) has role antidote (CHEBI:50247)
ehretianone (CHEBI:65821) has role metabolite (CHEBI:25212)
ehretianone (CHEBI:65821) is a cyclic ether (CHEBI:37407)
ehretianone (CHEBI:65821) is a cyclic ketone (CHEBI:3992)
ehretianone (CHEBI:65821) is a organic heterotetracyclic compound (CHEBI:38163)
ehretianone (CHEBI:65821) is a phenols (CHEBI:33853)
IUPAC Name 
(4aS,9S,9aR)-7-hydroxy-12-methyl-9a-(3-methylbut-2-en-1-yl)-9,9a-dihydro-9,4a-prop[1]enoxanthene-1,4-dione
Synonym  Source
7-hydroxy-9aα-(3-methylbut-2-enyl)-4aα,9α-(2-methylprop-2-enyl)-4a,9a-dihydro-1,4-dioxoxantheneChEBI
Registry NumbersSources
CAS:176050-43-4ChemIDplus
Citations