General Information of the Compound
Compound ID
CP0471348
Compound Name
5,4'-dihydroxy-3,7,3'-trimethoxyflavone
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Structure
Formula
C18H16O7
Molecular Weight
344.319
Canonical SMILES
COc1cc(O)c2c(c1)oc(-c1ccc(O)c(OC)c1)c(OC)c2=O
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InChI
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
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InChIKey
KQFUXLQBMQGNRT-UHFFFAOYSA-N
CAS
33708-72-4
Physicochemical Property
logP
2.897
Rotatable Bonds
4
Heavy Atom Count
25
Polar Areas
98.36
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
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: 5281677
SID: 15001647
ChEMBL ID
CHEMBL165180
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
CL000145 NCI-H460 Homo sapiens (Human)  1
1
IC50 = 17200 nM
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