Structure Database (LMSD)

HO O O O
Common Name
Cedreprenone
Systematic Name
(2E)-1-(5-Hydroxy-7-methoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-3-phenyl-2-propen-1-one
Synonyms
LM ID
LMPK12120238
Formula
C21H20O4
Exact Mass
Calculate m/z
336.13616
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
SFTIQDFUHUUCIC-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C21H20O4/c1-21(2)12-11-15-17(23)13-18(24-3)19(20(15)25-21)16(22)10-9-14-7-5-4-6-8-14/h4-13,23H,1-3H3/b10-9+
SMILES (Click to copy)
C1(O)C2C=CC(C)(C)OC=2C(C(/C=C/C2C=CC=CC=2)=O)=C(OC)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
180261
METABOLOMICS ID
FL1CA9NP0011
PubChem CID
11759486

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 324.38
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.77
Molar Refractivity 98.72

Admin

Created at
-
Updated at
-