NP-MRD: Showing NP-Card for (2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (NP0147479)

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Record Information

Version

2.0

Created at

2022-09-02 03:05:41 UTC

Updated at

2022-09-02 03:05:41 UTC

NP-MRD ID

NP0147479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one

Description

5-Hydroxy-4,6,4'-trimethoxyaurone belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus). Thus, 5-hydroxy-4,6,4'-trimethoxyaurone is considered to be a flavonoid. (2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one is found in Helianthus annuus. Based on a literature review very few articles have been published on 5-Hydroxy-4,6,4'-trimethoxyaurone.

Structure

MOL SDF PDB SMILES InChI

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₆

Average Mass

328.3200 Da

Monoisotopic Mass

328.09469 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)8-14-16(19)15-12(24-14)9-13(22-2)17(20)18(15)23-3/h4-9,20H,1-3H3/b14-8-

InChI Key

SDBGODOJRLLNSU-ZSOIEALJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Helianthus annuus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aurone flavonoids. These are flavonoids containing a 2-Benzylidene-1-benzofuran-3-one based core. Aurone flavonoids provide the bright yellow color of some important ornamental flowers, such as snapdragon (Antirrhinum majus).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Aurone flavonoids

Sub Class

Not Available

Direct Parent

Aurone flavonoids

Alternative Parents

Substituents

Aurone
Coumaran
Benzofuran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Aryl ketone
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Aurone flavonoids (LMPK12130054 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014651

Chemspider ID

24846194

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42607783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one (NP0147479)

MOL for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

3D MOL for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

3D SDF for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

3D-SDF for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

PDB for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

3D PDB for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

SMILES for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

INCHI for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

Structure for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)

3D Structure for NP0147479 ((2z)-5-hydroxy-4,6-dimethoxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one)