Structure Database (LMSD)

HO O O O
Common Name
Pongamol
Systematic Name
(2Z)-3-hydroxy-1-(4-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
Synonyms
LM ID
LMPK12120614
Formula
C18H14O4
Exact Mass
Calculate m/z
294.08921
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)
IHWPQGIYXJKCOV-PTNGSMBKSA-N
InChi (Click to copy)
InChI=1S/C18H14O4/c1-21-18-13(7-8-17-14(18)9-10-22-17)16(20)11-15(19)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11-
SMILES (Click to copy)
C1=CC=CC=C1/C(/O)=C/C(=O)C1C(OC)=C2C=COC2=CC=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Tephrosia purpurea (#228354)
Magnoliopsida (#3398)
A chalcone (Pongamol) and phytoconstituents of Tephrosia purpurea.,
Nat Prod Res, 2020
Pubmed ID: 32840388

Other Databases

PubChem CID
5320675

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 261.58
Topological Polar Surface Area 59.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.22
Molar Refractivity 84.14

Admin

Created at
26th Aug 2020
Updated at
28th Jan 2021