General Information of the Compound
Compound ID
CP0128121
Compound Name
(+/-)-2-(4-methoxyphenyl)chroman-4-one
    Show/Hide
Synonyms
2-(4-Methoxy-phenyl)-chroman-4-one
2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
2-(4-methoxyphenyl)chroman-4-one
3034-08-0
4''-Methoxyflavanone
4'-Methoxyflavanone
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-methoxyphenyl)-
4H-1-Benzopyran-4-one, 2,3-dihydro-2-(4-methoxyphenyl)-, (S)-
97005-76-0
AC1L2TV7
AC1Q6KJS
ACon1_000211
CHEBI:63329
CHEMBL241909
CTK4G4994
Flavanone, 4'-methoxy-
MEGxp0_001700
MLS000574900
NSC-50187
NSC50187
Oprea1_176638
Oprea1_635195
QIUYUYOXCGBABP-UHFFFAOYSA-N
SCHEMBL127704
ST070122
    Show/Hide
Structure
Formula
C16H14O3
Molecular Weight
254.285
Canonical SMILES
COc1ccc(cc1)C1CC(=O)c2ccccc2O1
    Show/Hide
InChI
InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3
    Show/Hide
InChIKey
QIUYUYOXCGBABP-UHFFFAOYSA-N
CAS
97005-76-0
3034-08-0
Physicochemical Property
logP
3.4017
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
35.53
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
19

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 102928
SID: 15901516
ChEMBL ID
CHEMBL241909
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01362, Amine oxidase [flavin-containing] B
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4
 Cell Line Info 
Trichoplusia ni (Cabbage looper)  1
1
IC50 = 2200 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( NSC-50187 )
Drug Name NSC-50187
Target(s)
Monoamine oxidase type B (MAO-B)
 Target Info 
Inhibitor