Structure Database (LMSD)

Common Name
Desmodin
Systematic Name
(7aR,12aα)-7a,12a-Dihydro-9,13-dimethoxy-3,3-dimethyl-3H,7H-benzofuro[3,2-c]pyrano[3,2-g][1]benzopyran-10-ol
Synonyms
LM ID
LMPK12070104
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Pleurolobus gangeticus (#670324)
Magnoliopsida (#3398)
Gangetinin and desmodin, two minor pterocarpanoids of Desmodium gangeticum,
Phytochemistry, 1975

String Representations

InChiKey (Click to copy)
CEAWIMABVSITMV-YEJXKQKISA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-22(2)6-5-11-16(28-22)9-18-19(20(11)25-4)21-13(10-26-18)12-7-17(24-3)14(23)8-15(12)27-21/h5-9,13,21,23H,10H2,1-4H3/t13-,21+/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(OC)C1[C@]3([H])OC4=CC(O)=C(OC)C=C4[C@]3([H])COC=1C=2

Other Databases

CHEBI ID
140150
METABOLOMICS ID
FLIDBDNP0001
PubChem CID
13338926

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 339.82
Topological Polar Surface Area 72.59
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.77
Molar Refractivity 104.00

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Created at
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Updated at
19th Dec 2025