General Information of the Compound
Compound ID
CP0434804
Compound Name
2-(3,4-dimethoxyphenyl)-3-methoxychromen-4-one
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Structure
Formula
C18H16O5
Molecular Weight
312.321
Canonical SMILES
COc1ccc(cc1OC)-c1oc2ccccc2c(=O)c1OC
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InChI
InChI=1S/C18H16O5/c1-20-14-9-8-11(10-15(14)21-2)17-18(22-3)16(19)12-6-4-5-7-13(12)23-17/h4-10H,1-3H3
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InChIKey
BSKMLHOVEORMSF-UHFFFAOYSA-N
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: 1696333
ChEMBL ID
CHEMBL2420103
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
CL000036 MDCK-II Canis lupus familiaris (Dog)  2
1
IC50 = 1180 nM
   TI
   LI
   LO
   TS
2
IC50 = 1340 nM
   TI
   LI
   LO
   TS