General Information of the Compound
Compound ID
CP0492206
Compound Name
1,8-Dihydroxy-10-(4-phenyl-butyryl)-10H-anthracen-9-one
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Structure
Formula
C24H20O4
Molecular Weight
372.42
Canonical SMILES
Oc1cccc2C(C(=O)CCCc3ccccc3)c3cccc(O)c3C(=O)c12
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InChI
InChI=1S/C24H20O4/c25-18(12-4-9-15-7-2-1-3-8-15)21-16-10-5-13-19(26)22(16)24(28)23-17(21)11-6-14-20(23)27/h1-3,5-8,10-11,13-14,21,26-27H,4,9,12H2
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InChIKey
UWZNSGPUHCLRMJ-UHFFFAOYSA-N
Physicochemical Property
logP
4.3661
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
74.6
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 9820819
SID: 14779655
ChEMBL ID
CHEMBL133113
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: PT00205, 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000831 PMNL Homo sapiens (Human)  1
1
IC50 = 300 nM
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