General Information of the Compound
Compound ID
CP0281674
Compound Name
2-(3,4-Dihydroxy-phenyl)-5-hydroxy-6,7-dimethoxy-chromen-4-one
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Structure
Formula
C17H14O7
Molecular Weight
330.292
Canonical SMILES
COc1cc2oc(cc(=O)c2c(O)c1OC)-c1ccc(O)c(O)c1
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InChI
InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
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InChIKey
IMEYGBIXGJLUIS-UHFFFAOYSA-N
CAS
34334-69-5
Physicochemical Property
logP
2.594
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
109.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 160237
SID: 14899773
ChEMBL ID
CHEMBL72637
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 95 nM
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