General Information of the Compound
Compound ID
CP0094987
Compound Name
(E)-3-(1,3-benzodioxol-5-yl)-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
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Structure
Formula
C19H18O6
Molecular Weight
342.347
Canonical SMILES
COc1cc(OC)c(cc1OC)C(=O)\C=C\c1ccc2OCOc2c1
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InChI
InChI=1S/C19H18O6/c1-21-16-10-18(23-3)17(22-2)9-13(16)14(20)6-4-12-5-7-15-19(8-12)25-11-24-15/h4-10H,11H2,1-3H3/b6-4+
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InChIKey
ATJICGUURCGORE-GQCTYLIASA-N
Physicochemical Property
logP
3.3372
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
63.22
Hydrogen Bond Donor Count
0
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: 57396989
ChEMBL ID
CHEMBL1946989
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
IC50 = 940 nM
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