General Information of the Compound
Compound ID
CP0162579
Compound Name
4-Ethoxy-7-((1E,3E)-4-phenyl-buta-1,3-dienyl)-furo[3,2-g]chromen-5-one
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Structure
Formula
C23H18O4
Molecular Weight
358.393
Canonical SMILES
CCOc1c2ccoc2cc2oc(\C=C\C=C\c3ccccc3)cc(=O)c12
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InChI
InChI=1S/C23H18O4/c1-2-25-23-18-12-13-26-20(18)15-21-22(23)19(24)14-17(27-21)11-7-6-10-16-8-4-3-5-9-16/h3-15H,2H2,1H3/b10-6+,11-7+
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InChIKey
IGPWWAIMDXVYHJ-JMQWPVDRSA-N
Physicochemical Property
logP
5.6645
Rotatable Bonds
5
Heavy Atom Count
27
Polar Areas
52.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 10618368
SID: 15648735
ChEMBL ID
CHEMBL78326
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: PT01279, Adenosine receptor A3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 45500 nM
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