General Information of the Compound
Compound ID
CP0082526
Compound Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
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Structure
Formula
C15H10O6
Molecular Weight
286.239
Canonical SMILES
Oc1ccc(c(O)c1)-c1cc(=O)c2c(O)cc(O)cc2o1
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InChI
InChI=1S/C15H10O6/c16-7-1-2-9(10(18)3-7)13-6-12(20)15-11(19)4-8(17)5-14(15)21-13/h1-6,16-19H
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InChIKey
ZSYPIPFQOQGYHH-UHFFFAOYSA-N
CAS
520-30-9
Physicochemical Property
logP
2.2824
Rotatable Bonds
1
Heavy Atom Count
21
Polar Areas
111.13
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 5481970
SID: 57578820
ChEMBL ID
CHEMBL463145
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: PT01020, Beta-secretase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 60600 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 82600 nM