General Information of the Compound
Compound ID
CP0423766
Compound Name
2-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
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Structure
Formula
C18H16O5
Molecular Weight
312.321
Canonical SMILES
COc1ccc2c(c1)oc(cc2=O)-c1ccc(OC)c(OC)c1
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InChI
InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3
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InChIKey
VSFZYCDPDWSYSS-UHFFFAOYSA-N
CAS
22395-24-0
Physicochemical Property
logP
3.4858
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
57.9
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
23

"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: 154227
SID: 85184178
ChEMBL ID
CHEMBL13473
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 = 1200 nM
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