EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:67282 - 7-benzoylnimbocinol

ChEBI IDCHEBI:67282
ChEBI Name7-benzoylnimbocinol
Stars
DefinitionA limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica.
Last Modified9 January 2014
DownloadsMolfile
FormulaC33H36O5
Net Charge0
Average Mass512.646
Monoisotopic Mass512.25627
SMILES[H][C@]12CC[C@]3(C)C(=CC(=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/C33H36O5/c1-30(2)24-18-27(38-29(36)20-9-7-6-8-10-20)33(5)23(31(24,3)15-12-26(30)35)11-14-32(4)25(33)17-22(34)28(32)21-13-16-37-19-21/h6-10,12-13,15-17,19,23-24,27-28H,11,14,18H2,1-5H3/t23-,24+,27-,28-,31-,32-,33-/m1/s1
InChIKeyBNCQITGVZDTXDN-RCNGYQEYSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) Defatted MeOH extract of seeds
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
7-benzoylnimbocinol (CHEBI:67282) has functional parent nimbocinol (CHEBI:67281)
7-benzoylnimbocinol (CHEBI:67282) has role plant metabolite (CHEBI:76924)
7-benzoylnimbocinol (CHEBI:67282) is a benzoate ester (CHEBI:36054)
7-benzoylnimbocinol (CHEBI:67282) is a cyclic terpene ketone (CHEBI:36130)
7-benzoylnimbocinol (CHEBI:67282) is a furans (CHEBI:24129)
7-benzoylnimbocinol (CHEBI:67282) is a limonoid (CHEBI:39434)
7-benzoylnimbocinol (CHEBI:67282) is a tetracyclic triterpenoid (CHEBI:26893)
IUPAC Name 
(5α,7α,13α,17α)-17-(furan-3-yl)-4,4,8-trimethyl-3,16-dioxoandrosta-1,14-dien-7-yl benzoate
Synonym  Source
7-desacetyl-7-benzoylazadiradioneChEBI
Registry NumbersSources
Reaxys:6549952Reaxys
Citations