General Information of the Compound
Compound ID
CP0388817
Compound Name
3-(3',5'-Dimethoxy)phenyl-6-methylcumarin
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Structure
Formula
C18H16O4
Molecular Weight
296.322
Canonical SMILES
COc1cc(OC)cc(c1)-c1cc2cc(C)ccc2oc1=O
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InChI
InChI=1S/C18H16O4/c1-11-4-5-17-13(6-11)9-16(18(19)22-17)12-7-14(20-2)10-15(8-12)21-3/h4-10H,1-3H3
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InChIKey
ZFSYKJRFFGNQCV-UHFFFAOYSA-N
Physicochemical Property
logP
3.78562
Rotatable Bonds
3
Heavy Atom Count
22
Polar Areas
48.67
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 44224195
SID: 85240727
ChEMBL ID
CHEMBL1783715
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 = 8.98 nM
   TI
   LI
   LO
   TS