General Information of the Compound
Compound ID
CP0392210
Compound Name
(E)-1-(5-ethyl-2-hydroxyphenyl)-3-(4-hex-5-ynoxyphenyl)prop-2-en-1-one
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Structure
Formula
C23H24O3
Molecular Weight
348.442
Canonical SMILES
CCc1ccc(O)c(c1)C(=O)\C=C\c1ccc(OCCCCC#C)cc1
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InChI
InChI=1S/C23H24O3/c1-3-5-6-7-16-26-20-12-8-19(9-13-20)11-15-23(25)21-17-18(4-2)10-14-22(21)24/h1,8-15,17,24H,4-7,16H2,2H3/b15-11+
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InChIKey
OUCJEQWQLOYCLT-RVDMUPIBSA-N
Physicochemical Property
logP
5.033
Rotatable Bonds
9
Heavy Atom Count
26
Polar Areas
46.53
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 117780530
ChEMBL ID
CHEMBL4291421
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 > 1000 nM
   TI
   LI
   LO
   TS