Structure Database (LMSD)

Common Name
Licoarylcoumarin
Systematic Name
3-(2,4-Dihydroxyphenyl)-7-hydroxy-5-methoxy-8-(2-methyl-3-buten-2-yl)coumarin
Synonyms
LM ID
LMPK12160019
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Glycyrrhiza uralensis (#74613)
Magnoliopsida (#3398)
Phenolic Constituents of Licorice. II. : Structures of Licopyranocoumarin, Licoarylcoumarin and Glisoflavone, and Inhibitory Effects of Licorice Phenolics on Xanthine Oxidase,
Chem Pharm Bull, 1989

String Representations

InChiKey (Click to copy)
LCRIQVFKVCYUAO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-5-21(2,3)18-16(24)10-17(26-4)14-9-13(20(25)27-19(14)18)12-7-6-11(22)8-15(12)23/h5-10,22-24H,1H2,2-4H3
SMILES (Click to copy)
C1(O)=C(C(C)(C)C=C)C2OC(=O)C(C3C(O)=CC(O)=CC=3)=CC=2C(OC)=C1

Other Databases

CHEBI ID
69100
METABOLOMICS ID
FLIHALNI0003
PubChem CID
10090416

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 331.06
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 102.80

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Created at
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Updated at
30th May 2025