General Information of the Compound
Compound ID
CP0544531
Compound Name
2-(3,4-dimethoxyphenyl)-3,6-dimethoxychromen-4-one
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Structure
Formula
C19H18O6
Molecular Weight
342.347
Canonical SMILES
COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1
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InChI
InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3
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InChIKey
IEWBNRYNNVFPME-UHFFFAOYSA-N
Physicochemical Property
logP
3.4944
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
67.13
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: 688812
ChEMBL ID
CHEMBL2074919
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: PT01546, ATP-dependent translocase ABCB1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000248 OCI-AML-2 Homo sapiens (Human)  1
1
IC50 = 1900 nM
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