Structure Database (LMSD)

Common Name
Chandalone
Systematic Name
5-Hydroxy-7-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one
Synonyms
LM ID
LMPK12050204
Formula
C25H24O5
Exact Mass
Calculate m/z
404.162375
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)
Natural occurrence of 3-aryl-4-hydroxycoumarins. Part II. Phytochemical examination of Derris scandens(roxb.) benth.,
J Chem Soc C, 1969

String Representations

InChiKey (Click to copy)
MSKODIWLGXEVTN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C(C3C=CC(O)=C(C/C=C(\C)/C)C=3)=COC=1C=2

Other Databases

METABOLOMICS ID
FLIAAANP0004
PubChem CID
12302850

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 376.47
Topological Polar Surface Area 81.97
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.75
Molar Refractivity 118.75

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Created at
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Updated at
6th Aug 2025
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