Structure Database (LMSD)

Common Name
Demeapollinin
Systematic Name
Synonyms
LM ID
LMPK12113399
Formula
C21H16O5
Exact Mass
Calculate m/z
348.099775
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

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

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

Other Databases

PubChem CID
171120024

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