Structure Database (LMSD)

Common Name
Toxicarolisoflavone
Systematic Name
5-hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-h]chromen-4-one
Synonyms
LM ID
LMPK12050313
Formula
C23H22O7
Exact Mass
Calculate m/z
410.136555
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Tephrosia (#47097)
Magnoliopsida (#3398)
The active principles of leguminous fish-poison plants. Part V. Derris malaccensis and Tephrosia toxicaria,
J Chem Soc, 1940

String Representations

InChiKey (Click to copy)
WNIRAQXHOVJVDB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=C(OC)C(OC)=CC=3OC)C(=O)C=1C(O)=C2

Other Databases

METABOLOMICS ID
FLIAALNP0006
PubChem CID
14057036

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 362.09
Topological Polar Surface Area 89.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.56
Molar Refractivity 113.60

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Created at
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Updated at
19th May 2025