General Information of the Compound
Compound ID
CP0382807
Compound Name
(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
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Structure
Formula
C28H26O6
Molecular Weight
458.51
Canonical SMILES
COc1ccc(OC)c(\C=C\C(=O)c2ccc(cc2)C(=O)\C=C\c2cc(OC)ccc2OC)c1
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InChI
InChI=1S/C28H26O6/c1-31-23-11-15-27(33-3)21(17-23)9-13-25(29)19-5-7-20(8-6-19)26(30)14-10-22-18-24(32-2)12-16-28(22)34-4/h5-18H,1-4H3/b13-9+,14-10+
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InChIKey
GYTRWQPUSUVLGJ-UTLPMFLDSA-N
Physicochemical Property
logP
5.5132
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
71.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"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: 90655473
ChEMBL ID
CHEMBL3238320
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
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 700 nM
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