CHEBI:65821 - ehretianone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name ehretianone
ChEBI ID CHEBI:65821
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C22H22O4
Net Charge 0
Average Mass 350.40770
Monoisotopic Mass 350.15181
InChI InChI=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
InChIKey HBDVLYQTRSOPRO-BULFRSBZSA-N
SMILES [H][C@]12C=C(C)C[C@@]3(Oc4ccc(O)cc14)C(=O)C=CC(=O)[C@]23CC=C(C)C
Metabolite of Species Details
Ehretia buxifolia (IPNI:115986-1) Found in root (BTO:0001188). Previous component: root bark; See: PubMed
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Application(s): antidote
Any protective agent counteracting or neutralizing the action of poisons.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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-dioxoxanthene ChEBI
Registry Number Type Source
176050-43-4 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
8759162 PubMed citation Europe PMC
Last Modified
17 January 2013