General Information of the Compound
Compound ID
CP0401578
Compound Name
3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one
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Synonyms
113769-77-0
3-(4-Methoxyphenyl)-6-methyl-3-chromene-2-one
3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one
3-(4-methoxyphenyl)-6-methylcoumarin
BDBM50300894
CHEMBL572233
SCHEMBL17857190
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Structure
Formula
C17H14O3
Molecular Weight
266.296
Canonical SMILES
COc1ccc(cc1)-c1cc2cc(C)ccc2oc1=O
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InChI
InChI=1S/C17H14O3/c1-11-3-8-16-13(9-11)10-15(17(18)20-16)12-4-6-14(19-2)7-5-12/h3-10H,1-2H3
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InChIKey
IXPFLPLQVXPBGF-UHFFFAOYSA-N
Physicochemical Property
logP
3.77702
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
39.44
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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).

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PubChem ID
CID: 14054762
SID: 99304949
ChEMBL ID
CHEMBL572233
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
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 13.05 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one )
Drug Name 3-(4-methoxyphenyl)-6-methyl-2H-chromen-2-one
Target(s)
Monoamine oxidase type B (MAO-B)
Inhibitor