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CHEBI:67281 - nimbocinol

ChEBI IDCHEBI:67281
ChEBI Namenimbocinol
Stars
DefinitionA tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica.
Last Modified9 January 2014
DownloadsMolfile
FormulaC26H32O4
Net Charge0
Average Mass408.538
Monoisotopic Mass408.23006
SMILES[H][C@]12CC[C@]3(C)C(=CC(=O)[C@@]3([H])c3ccoc3)[C@]1(C)[C@H](O)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChIInChI=1S/C26H32O4/c1-23(2)18-13-21(29)26(5)17(24(18,3)10-7-20(23)28)6-9-25(4)19(26)12-16(27)22(25)15-8-11-30-14-15/h7-8,10-12,14,17-18,21-22,29H,6,9,13H2,1-5H3/t17-,18+,21-,22-,24-,25-,26-/m1/s1
InChIKeyBAMHPKTZTBFUOH-WWBRISJOSA-N
Species of MetaboliteComponentSourceComments
Azadirachta indica (ncbitaxon:124943) seed (BTO:0001226) PubMed (21381696) n-Hexane 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)
nimbocinol (CHEBI:67281) has role plant metabolite (CHEBI:76924)
nimbocinol (CHEBI:67281) is a cyclic terpene ketone (CHEBI:36130)
nimbocinol (CHEBI:67281) is a furans (CHEBI:24129)
nimbocinol (CHEBI:67281) is a limonoid (CHEBI:39434)
nimbocinol (CHEBI:67281) is a tetracyclic triterpenoid (CHEBI:26893)
Incoming Relation(s)
7-benzoylnimbocinol (CHEBI:67282) has functional parent nimbocinol (CHEBI:67281)
IUPAC Name 
(5α,7α,13α,17α)-17-(furan-3-yl)-7-hydroxy-4,4,8-trimethylandrosta-1,14-diene-3,16-dione
Registry NumbersSources
Reaxys:6447097Reaxys
Citations