General Information of the Compound
Compound ID
CP0505367
Compound Name
6-Decyloxy-2-(3,4-dihydroxy-phenyl)-5-hydroxy-7-methoxy-chromen-4-one
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Structure
Formula
C26H32O7
Molecular Weight
456.535
Canonical SMILES
CCCCCCCCCCOc1c(OC)cc2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1
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InChI
InChI=1S/C26H32O7/c1-3-4-5-6-7-8-9-10-13-32-26-23(31-2)16-22-24(25(26)30)20(29)15-21(33-22)17-11-12-18(27)19(28)14-17/h11-12,14-16,27-28,30H,3-10,13H2,1-2H3
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InChIKey
CUEZEILEPKMIPO-UHFFFAOYSA-N
Physicochemical Property
logP
6.1049
Rotatable Bonds
12
Heavy Atom Count
33
Polar Areas
109.36
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 44312124
ChEMBL ID
CHEMBL72904
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 = 11 nM
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