Structure Database (LMSD)

Common Name
Isochandalone
Systematic Name
5,7-Dihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone
Synonyms
LM ID
LMPK12050209
Formula
C25H24O5
Exact Mass
Calculate m/z
404.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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/

String Representations

InChiKey (Click to copy)
CUDNUXBRPAPDBJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=CC4C=CC(C)(C)OC=4C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAAANP0009
PubChem CID
15907834

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 376.47
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.75
Molar Refractivity 118.75

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Updated at
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