General Information of the Compound
Compound ID
CP0405502
Compound Name
2-(4-hex-5-ynoxyphenyl)-3-[(3-methoxyphenyl)methoxy]chromen-4-one
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Structure
Formula
C29H26O5
Molecular Weight
454.522
Canonical SMILES
COc1cccc(COc2c(oc3ccccc3c2=O)-c2ccc(OCCCCC#C)cc2)c1
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InChI
InChI=1S/C29H26O5/c1-3-4-5-8-18-32-23-16-14-22(15-17-23)28-29(27(30)25-12-6-7-13-26(25)34-28)33-20-21-10-9-11-24(19-21)31-2/h1,6-7,9-17,19H,4-5,8,18,20H2,2H3
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InChIKey
ZSEYRIFCUPMRMQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.2299
Rotatable Bonds
10
Heavy Atom Count
34
Polar Areas
57.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 145980955
ChEMBL ID
CHEMBL4278992
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
CL000462 HEKR2 Homo sapiens (Human)  1
1
EC50 = 261.3 nM
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