Structure Database (LMSD)

Common Name
Brandisianone G
Systematic Name
Synonyms
LM ID
LMPK12120615
Status
Active
Exact Mass
Calculate m/z
338.115425
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
MBLLMTATIXAMHU-WJDWOHSUSA-N
InChi (Click to copy)
InChI=1S/C20H18O5/c1-22-16(13-7-5-4-6-8-13)11-15(21)19-18(23-2)12-17-14(9-10-25-17)20(19)24-3/h4-12H,1-3H3/b16-11-
SMILES (Click to copy)
C12OC=CC1=C(OC)C(C(=O)/C=C(\OC)/C1C=CC=CC=1)=C(OC)C=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Millettia brandisiana (#1993599)
Magnoliopsida (#3398)
Brandisianones F and G from Millettia brandisiana Kurz and their cytotoxicity,
Nat Prod Res, 2021
Pubmed ID: 33397155

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 304.97
Topological Polar Surface Area 57.90
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 5
logP 4.32
Molar Refractivity 95.08

Admin

Created at
5th Jan 2021
Updated at
5th Jan 2021