General Information of the Compound
Compound ID
CP0427782
Compound Name
(E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
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Structure
Formula
C19H20O6
Molecular Weight
344.363
Canonical SMILES
COc1cc(O)c(C(=O)\C=C\c2ccc(OC)c(OC)c2)c(OC)c1
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InChI
InChI=1S/C19H20O6/c1-22-13-10-15(21)19(18(11-13)25-4)14(20)7-5-12-6-8-16(23-2)17(9-12)24-3/h5-11,21H,1-4H3/b7-5+
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InChIKey
CEBBHGDAHZDJTP-FNORWQNLSA-N
Physicochemical Property
logP
3.3227
Rotatable Bonds
7
Heavy Atom Count
25
Polar Areas
74.22
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 5373259
SID: 123049031
ChEMBL ID
CHEMBL243830
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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000036 MDCK-II Canis lupus familiaris (Dog)  1
1
IC50 = 530 nM
   TI
   LI
   LO
   TS
CL000756 MCF/MX Homo sapiens (Human)  1
1
IC50 = 750 nM
   TI
   LI
   LO
   TS