Structure Database (LMSD)

Common Name
Demeapollinin
Systematic Name
Synonyms
LM ID
LMPK12113399
Status
Active
Exact Mass
Calculate m/z
348.099775
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)
WERKITJNOGWYDM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H16O5/c1-21(2)11-14(20(24)26-21)18-15(22)9-8-13-16(23)10-17(25-19(13)18)12-6-4-3-5-7-12/h3-11,22H,1-2H3
SMILES (Click to copy)
C1(C2C(=O)OC(C)(C)C=2)=C(O)C=CC2C(=O)C=C(C3=CC=CC=C3)OC1=2

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tephrosia purpurea (#228354)
Magnoliopsida (#3398)
New prenylated flavonoid and neuroprotective compounds from Tephrosia purpurea subsp. dunensis.,
Nat Prod Res, 2020
Pubmed ID: 32878453

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 307.27
Topological Polar Surface Area 78.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 5.07
Molar Refractivity 98.35

Admin

Created at
9th Sep 2020
Updated at
9th Sep 2020