General Information of the Compound
Compound ID
CP0376091
Compound Name
5-[(E)-2-(3,5-dimethoxy-phenyl)-vinyl]-2-ethoxy-phenol
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Structure
Formula
C18H20O4
Molecular Weight
300.354
Canonical SMILES
CCOc1cc(\C=C\c2cc(OC)cc(OC)c2)ccc1O
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InChI
InChI=1S/C18H20O4/c1-4-22-18-11-13(7-8-17(18)19)5-6-14-9-15(20-2)12-16(10-14)21-3/h5-12,19H,4H2,1-3H3/b6-5+
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InChIKey
QLVFTUVYNJDWKN-AATRIKPKSA-N
Physicochemical Property
logP
3.9785
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
47.92
Hydrogen Bond Donor Count
1
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: 11565665
SID: 16667932
ChEMBL ID
CHEMBL381734
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 = 98000 nM
   TI
   LI
   LO
   TS
2
IC50 = 42000 nM
   TI
   LI
   LO
   TS