Structure Database (LMSD)

Common Name
Secundifloran
Systematic Name
3-[5-(1,1-Dimethyl-2-propen-1-yl)-2,3-dihydroxy-4-methoxyphenyl]-2,3-dihydro-3,7-dihydroxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12050507
Formula
C21H22O7
Exact Mass
Calculate m/z
386.136555
Status
Curated
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/
Sophora (#3896)
Magnoliopsida (#3398)
Secondifloran, a novel isoflavanone from Sophora secondiflora dc.,
Tetrahedron Letts, 1977

String Representations

InChiKey (Click to copy)
AMFGHCXXVTVGNQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O7/c1-5-20(2,3)14-9-13(16(23)17(24)18(14)27-4)21(26)10-28-15-8-11(22)6-7-12(15)19(21)25/h5-9,22-24,26H,1,10H2,2-4H3
SMILES (Click to copy)
C1(O)=CC2OCC(O)(C3=CC(C(C)(C=C)C)=C(OC)C(O)=C3O)C(=O)C=2C=C1

Other Databases

METABOLOMICS ID
FLIBHXNI0001
PubChem CID
10091530

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 353.39
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.02
Molar Refractivity 101.87

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Created at
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Updated at
19th May 2025