Structure Database (LMSD)

Common Name
2'-Methoxylupalbigenin
Systematic Name
5,7,4'-Trihydroxy-2'-methoxy-6,3'-diprenylisoflavone
Synonyms
LM ID
LMPK12050293
Formula
C26H28O6
Exact Mass
Calculate m/z
436.188591
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 montana var. lobata (#3893)
Magnoliopsida (#3398)
Studies on the Constituents of Pueraria lobata. III. Isoflavonoids and Related Compounds in the Roots and the Voluble Stems,
Chem Pharm Bull (Tokyo), 1987

String Representations

InChiKey (Click to copy)
QAVJDDXEMMJOSR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H28O6/c1-14(2)6-8-17-21(28)12-22-23(24(17)29)25(30)19(13-32-22)16-10-11-20(27)18(26(16)31-5)9-7-15(3)4/h6-7,10-13,27-29H,8-9H2,1-5H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=C(OC)C(C/C=C(/C)\C)=C(O)C=C3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAALNI0008
PubChem CID
44257315

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 414.92
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.50
Molar Refractivity 125.84

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Created at
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Updated at
10th Jul 2025