Structure Database (LMSD)

Common Name
Scandenin
Systematic Name
4-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-6-(3-methyl-2-butenyl)-2H,8H-benzo [1,2-b:3,4-b']dipyran-2-one
Synonyms
LM ID
LMPK12160022
Formula
C26H26O6
Exact Mass
Calculate m/z
434.17294
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]
Other Flavonoids [PK1216]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Derris (#53864)
Magnoliopsida (#3398)
Extractives from Derris scandens. Part I. The structures of scandenin and lonchocarpic acid,
J Chem Soc C, 1966

String Representations

InChiKey (Click to copy)
AAKJUGSASOCUFQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H26O6/c1-14(2)6-11-17-22-18(12-13-26(3,4)32-22)24-20(23(17)30-5)21(28)19(25(29)31-24)15-7-9-16(27)10-8-15/h6-10,12-13,27-28H,11H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C(C3=CC=C(O)C=C3)=C(O)C=1C(OC)=C2C/C=C(\C)/C

Other Databases

CHEBI ID
93435
METABOLOMICS ID
FLIHBANP0001
PubChem CID
54676535

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 402.56
Topological Polar Surface Area 91.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 6.76
Molar Refractivity 125.30

Admin

Created at
-
Updated at
17th Apr 2025