General Information of the Compound
Compound ID
CP0376090
Compound Name
4-[(E)-2-(3,5-dimethoxy-phenyl)-vinyl]-2,6-dimethoxy-phenol
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Structure
Formula
C18H20O5
Molecular Weight
316.353
Canonical SMILES
COc1cc(OC)cc(\C=C\c2cc(OC)c(O)c(OC)c2)c1
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InChI
InChI=1S/C18H20O5/c1-20-14-7-12(8-15(11-14)21-2)5-6-13-9-16(22-3)18(19)17(10-13)23-4/h5-11,19H,1-4H3/b6-5+
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InChIKey
NWBPDRBOIZARAC-AATRIKPKSA-N
Physicochemical Property
logP
3.597
Rotatable Bonds
6
Heavy Atom Count
23
Polar Areas
57.15
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 44410932
ChEMBL ID
CHEMBL383273
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000828 HL60/MDR Homo sapiens (Human)  2
1
AC50 > 100000 nM
   TI
   LI
   LO
   TS
2
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000018 HL-60 Homo sapiens (Human)  1
1
IC50 = 20000 nM
   TI
   LI
   LO
   TS