Structure Database (LMSD)

Common Name
Isorobustin 4-methyl ether
Systematic Name
3-(1,3-Benzodioxol-5-yl)-4,5-dimethoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one
Synonyms
  • 4-O-Methylisorobustin
LM ID
LMPK12160031
Formula
C23H20O7
Exact Mass
Calculate m/z
408.120905
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)
Isoflavonoids from Derris spruceana,
Phytochemistry, 1986

String Representations

InChiKey (Click to copy)
QPBYIRHDUCNWKE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H20O7/c1-23(2)8-7-13-15(30-23)10-17(25-3)19-20(13)29-22(24)18(21(19)26-4)12-5-6-14-16(9-12)28-11-27-14/h5-10H,11H2,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C(C3C=C4OCOC4=CC=3)=C(OC)C=1C(OC)=C2

Other Databases

METABOLOMICS ID
FLIHBCNP0004
PubChem CID
44260107

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 349.73
Topological Polar Surface Area 82.57
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 7
logP 5.58
Molar Refractivity 111.51

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Created at
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Updated at
17th Apr 2025