Structure Database (LMSD)

Common Name
Sophoraisoflavanone D
Systematic Name
2,3-Dihydro-5,7-dihydroxy-3-[2,4-dihydroxy-5-[(2E)-3,7-dimethyl-2,6-octadienyl]phenyl]-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12050489
Formula
C30H36O6
Exact Mass
Calculate m/z
492.251191
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 chrysophylla (#171561)
Magnoliopsida (#3398)
Studies on the Constituents of Sophora Species. XXIII. : Constituents of the Root of Sphora chrysophylla SEEM. (1),
Chem Pharm Bull, 1990

String Representations

InChiKey (Click to copy)
GQCCUSBZODHQHO-VXLYETTFSA-N
InChi (Click to copy)
InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-13-22(25(32)14-24(20)31)23-16-36-27-15-26(33)21(12-9-18(3)4)29(34)28(27)30(23)35/h7,9-10,13-15,23,31-34H,6,8,11-12,16H2,1-5H3/b19-10+
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=CC(C/C=C(/CC/C=C(/C)\C)\C)=C(O)C=C3O)COC=2C=1

Other Databases

CHEBI ID
169504
METABOLOMICS ID
FLIBALNI0011
PubChem CID
14630494

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 495.02
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.90
Molar Refractivity 141.86

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Created at
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Updated at
19th May 2025