Structure Database (LMSD)

Common Name
Kakkatin
Systematic Name
6,4'-Dihydroxy-7-methoxyisoflavone
Synonyms
LM ID
LMPK12050103
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
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/
Pueraria (#3892)
Magnoliopsida (#3398)
Isolation of a New Isoflavone from Chinese Pueraria Flowers,
Chem Pharm Bull, 1975

String Representations

InChiKey (Click to copy)
UXQHNHMMYMGPAH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-15-7-14-11(6-13(15)18)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC=C(C3C=CC(O)=CC=3)C(=O)C=2C=C1O

Other Databases

METABOLOMICS ID
FLIA2ANS0004
PubChem CID
21676194

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Created at
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Updated at
8th Aug 2025