7-deacetyl-17-epinimolicinol (CHEBI:67299)

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CHEBI:67299 - 7-deacetyl-17-epinimolicinol

ChEBI ID	CHEBI:67299
ChEBI Name	7-deacetyl-17-epinimolicinol
Stars
Definition	A limonoid found in Azadirachta indica.
Last Modified	19 November 2013
Downloads	Molfile

Formula	C26H32O6
Net Charge	0
Average Mass	440.536
Monoisotopic Mass	440.21989
SMILES	[H][C@]12CC[C@]3(C)C(=CC(=O)O[C@@]3(O)c3ccoc3)[C@]1(C)[C@H](O)C[C@@]1([H])C(C)(C)C(=O)C=C[C@]21C
InChI	InChI=1S/C26H32O6/c1-22(2)17-12-20(28)25(5)16(23(17,3)9-7-19(22)27)6-10-24(4)18(25)13-21(29)32-26(24,30)15-8-11-31-14-15/h7-9,11,13-14,16-17,20,28,30H,6,10,12H2,1-5H3/t16-,17+,20-,23-,24-,25-,26+/m1/s1
InChIKey	KBHQRXUIHKRZTP-GRSHXKAVSA-N

Species of Metabolite	Component	Source	Comments
Azadirachta indica (ncbitaxon:124943)	seed (BTO:0001226)	PubMed (21381696)	n-Hexane extract of seeds

Roles Classification

Biological Roles:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

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-deacetyl-17-epinimolicinol (CHEBI:67299) has role metabolite (CHEBI:25212)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) has role plant metabolite (CHEBI:76924)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a cyclic terpene ketone (CHEBI:36130)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a enone (CHEBI:51689)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a furans (CHEBI:24129)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a limonoid (CHEBI:39434)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a secondary alcohol (CHEBI:35681)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a tertiary alcohol (CHEBI:26878)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a tetracyclic triterpenoid (CHEBI:26893)
	7-deacetyl-17-epinimolicinol (CHEBI:67299) is a δ-lactone (CHEBI:18946)

IUPAC Name
(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10a,10b,11,12,12a-octahydro-1H-naphtho[2,1-f]isochromene-3,8(4bH,7H)-dione

Registry Numbers	Sources
Reaxys:21448573	Reaxys
CAS:1281766-59-3	Reaxys

Citations