isoscopoletin (CHEBI:81484)

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ChEBI Name	isoscopoletin

ChEBI ID	CHEBI:81484

Definition	A hydroxycoumarin that is esculetin in which the hydroxy group at position 7 is replaced by a methoxy group. It is the major primary metabolite of scoparone.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C10H8O4

Net Charge

Average Mass

192.170

Monoisotopic Mass

192.04226

InChI

InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3

InChIKey

SYTYLPHCLSSCOJ-UHFFFAOYSA-N

SMILES

COC1=C(O)C=C2C=CC(=O)OC2=C1

Metabolite of Species	Details
Dimocarpus longan (NCBI:txid128017)	See: PubMed
Anacyclus pyrethrum (NCBI:txid159698)	Found in Root (BTO:0001188). See: PubMed
Zanthoxylum zanthoxyloides (NCBI:txid2099548)	See: PubMed
Dryopteris fragrans (NCBI:txid239565)	See: PubMed
Artemisia argyi (NCBI:txid259893)	Found in leaf (BTO:0000713). See: PubMed
Lycium intricatum (NCBI:txid343886)	See: PubMed
Citrus medica var. sarcodactylis (NCBI:txid381790)	Found in fruit (BTO:0000486). See: PubMed
Helianthus tuberosus (NCBI:txid4233)	See: PubMed
Fraxinus chinensis (NCBI:txid56033)	Found in bark (BTO:0001301). Isolated from the stem bark. See: PubMed

Roles Classification
Biological Role(s):	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	isoscopoletin (CHEBI:81484) has functional parent esculetin (CHEBI:490095) isoscopoletin (CHEBI:81484) has role plant metabolite (CHEBI:76924) isoscopoletin (CHEBI:81484) is a aromatic ether (CHEBI:35618) isoscopoletin (CHEBI:81484) is a hydroxycoumarin (CHEBI:37912)

IUPAC Name

6-hydroxy-7-methoxy-2H-chromen-2-one

Synonyms	Sources
6-hydroxy-7-methoxy-2-benzopyrone	ChemIDplus
6-hydroxy-7-methoxy-2H-1-benzopyran-2-one	IUPAC
6-hydroxy-7-methoxychromen-2-one	MetaCyc
6-hydroxy-7-methoxycoumarin	ChemIDplus
6-hydroxyherniarin	ChEBI
7-methoxyesculetin	ChemIDplus
esculetin, 7-methyl ether	ChEBI
isoscopoletin	UniProt

Registry Number	Type	Source
776-86-3	CAS Registry Number	ChemIDplus

Last Modified

27 September 2021