Structure Database (LMSD)

Common Name
Nevadensin
Systematic Name
2-(4-Methoxyphenyl)-5,7-dihydroxy-6,8-dimethoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12111442
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Chorisiva nevadensis (#2364177)
Magnoliopsida (#3398)
Constituents of Iva Species. V. Isolation, Structure, and Synthesis of Nevadensin, a New Flavone from Iva Nevadensis M. E. Jones and Iva Acerosa (Nutt.) Jackson,
J Org Chem, 1966

String Representations

InChiKey (Click to copy)
KRFBMPVGAYGGJE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
SMILES (Click to copy)
C1(O)=C(OC)C2OC(C3C=CC(OC)=CC=3)=CC(=O)C=2C(O)=C1OC

Other Databases

KEGG ID
C10111
CHEBI ID
7545
METABOLOMICS ID
FL3FGANS0001
PubChem CID
160921

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Created at
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Updated at
19th Jun 2024