Structure Database (LMSD)

Common Name
Gancaonin H
Systematic Name
5,7,3'-Trihydroxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':4',5']isoflavone
Synonyms
LM ID
LMPK12050250
Formula
C25H24O6
Exact Mass
Calculate m/z
420.15729
Status
Active
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/

String Representations

InChiKey (Click to copy)
CCUZOQMNQONIMX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O6/c1-13(2)5-6-16-18(26)11-20-21(22(16)28)23(29)17(12-30-20)15-9-14-7-8-25(3,4)31-24(14)19(27)10-15/h5,7-12,26-28H,6H2,1-4H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=CC4C=CC(C)(C)OC=4C(O)=C3)=COC=2C=1

Other Databases

CHEBI ID
178566
METABOLOMICS ID
FLIAACNP0007
PubChem CID
5481949

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 385.26
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 6.46
Molar Refractivity 120.41

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Updated at
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