Structure Database (LMSD)

Common Name
Scandinone
Systematic Name
3-(4-Hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one
Synonyms
  • Nallanin
LM ID
LMPK12050337
Formula
C26H26O5
Exact Mass
Calculate m/z
418.178025
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/
Brachypterum scandens (#1225699)
Magnoliopsida (#3398)
The extractives from Derris scandens. Part II. The isolation of osajin and two new isoflavones, scandenone and scandinone,
Journal of the Chemical Society C: Organic, 1966

String Representations

InChiKey (Click to copy)
OUZCFMSJGDEXRT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3C=CC(O)=CC=3)C(=O)C=1C(OC)=C2C/C=C(\C)/C

Other Databases

CHEBI ID
169372
METABOLOMICS ID
FLIABANP0001
PubChem CID
634141

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 393.77
Topological Polar Surface Area 70.97
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 7.05
Molar Refractivity 123.63

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Created at
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Updated at
8th Aug 2025