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CHEBI:67286 - 7-deacetyl-7-benzoylepoxyazadiradione

ChEBI IDCHEBI:67286
ChEBI Name7-deacetyl-7-benzoylepoxyazadiradione
Stars
DefinitionA limonoid that is epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica.
Last Modified29 October 2019
DownloadsMolfile
FormulaC33H36O6
Net Charge0
Average Mass528.645
Monoisotopic Mass528.25119
SMILES[H][C@]12CC[C@]3(C)[C@@]4(O[C@]4([H])C(=O)[C@@]3([H])c3ccoc3)[C@]1(C)[C@H](OC(=O)c1ccccc1)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChIInChI=1S/C33H36O6/c1-29(2)22-17-24(38-28(36)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)26(35)27-33(31,32)39-27/h6-10,12-14,16,18,21-22,24-25,27H,11,15,17H2,1-5H3/t21-,22+,24-,25-,27-,30-,31+,32+,33-/m1/s1
InChIKeyNHRKCWIDMHBOOY-CRMKCTJSSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) Defatted MeOH extract of seeds
Roles Classification
Biological Roles:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) has functional parent epoxyazadiradione (CHEBI:67285)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) has role metabolite (CHEBI:25212)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) has role plant metabolite (CHEBI:76924)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a 3-oxo-Δ1 steroid (CHEBI:20156)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a benzoate ester (CHEBI:36054)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a cyclic terpene ketone (CHEBI:36130)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a epoxy steroid (CHEBI:145217)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a furans (CHEBI:24129)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a limonoid (CHEBI:39434)
7-deacetyl-7-benzoylepoxyazadiradione (CHEBI:67286) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
(5α,7α,13α,14β,15β,17α)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxo-14,15-epoxyandrost-1-en-7-yl benzoate
Registry NumbersSources
Reaxys:6551424Reaxys
Citations