General Information of the Compound
Compound ID
CP0408205
Compound Name
2-[(E)-2-(3,5-dimethoxyphenyl)vinyl]-6-methoxyphenol
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Structure
Formula
C17H18O4
Molecular Weight
286.327
Canonical SMILES
COc1cc(OC)cc(\C=C\c2cccc(OC)c2O)c1
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InChI
InChI=1S/C17H18O4/c1-19-14-9-12(10-15(11-14)20-2)7-8-13-5-4-6-16(21-3)17(13)18/h4-11,18H,1-3H3/b8-7+
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InChIKey
VWIJWYTVLATTPJ-BQYQJAHWSA-N
Physicochemical Property
logP
3.5884
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
47.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 11652152
SID: 16755615
ChEMBL ID
CHEMBL207244
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 = 82000 nM
   TI
   LI
   LO
   TS
2
IC50 = 34000 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 = 3500 nM
   TI
   LI
   LO
   TS