(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698)

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CHEBI:66698 - (3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate

ChEBI ID	CHEBI:66698
ChEBI Name	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate
Stars
ASCII Name	(3R,4R)-(-)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate
Definition	A member of the class of isochromanes that is 3,4-dihydroisocoumarin substituted by an acetoxy group at position 4, a methoxy group at position 6 and a pentyl group at position 3. Isolated from Xyris pterygoblephara, it exhibits activity against dermatophyte fungi.
Last Modified	8 April 2013
Downloads	Molfile

Formula	C17H22O5
Net Charge	0
Average Mass	306.358
Monoisotopic Mass	306.14672
SMILES	CCCCC[C@H]1OC(=O)c2ccc(OC)cc2[C@H]1OC(C)=O
InChI	InChI=1S/C17H22O5/c1-4-5-6-7-15-16(21-11(2)18)14-10-12(20-3)8-9-13(14)17(19)22-15/h8-10,15-16H,4-7H2,1-3H3/t15-,16-/m1/s1
InChIKey	XFZDFYYRUDDKBS-HZPDHXFCSA-N

Species of Metabolite	Component	Source	Comments
Xyris pterygoblephara (IPNI:871634-1)	-	PubMed (17870137)

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.

antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.

ChEBI Ontology

Outgoing Relation(s)
	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698) has functional parent 3,4-dihydroisocoumarin (CHEBI:23745)
	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698) has role antifungal agent (CHEBI:35718)
	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698) has role metabolite (CHEBI:25212)
	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698) is a acetate ester (CHEBI:47622)
	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698) is a aromatic ether (CHEBI:35618)
	(3R,4R)-(−)-6-methoxy-1-oxo-3-n-pentyl-3,4-dihydro-1H-isochromen-4-yl-acetate (CHEBI:66698) is a isochromanes (CHEBI:38762)

IUPAC Name
(3R,4R)-6-methoxy-1-oxo-3-pentyl-3,4-dihydro-1H-isochromen-4-yl acetate

Synonym	Source
(3R,4R)-(−)-6-methoxy-3,4-dihydro-4-acetoxy-5-n-pentyl-1H-2-benzopyran-1-one	ChEBI

Registry Numbers	Sources
Reaxys:15809380	Reaxys

Citations