General Information of the Compound
Compound ID
CP0535834
Compound Name
1,8-Dihydroxy-10-(3-phenyl-propylidene)-10H-anthracen-9-one
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Structure
Formula
C23H18O3
Molecular Weight
342.394
Canonical SMILES
Oc1cccc2C(=CCCc3ccccc3)c3cccc(O)c3C(=O)c12
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InChI
InChI=1S/C23H18O3/c24-19-13-5-11-17-16(10-4-9-15-7-2-1-3-8-15)18-12-6-14-20(25)22(18)23(26)21(17)19/h1-3,5-8,10-14,24-25H,4,9H2
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InChIKey
MTGASNJOVYOTIC-UHFFFAOYSA-N
Physicochemical Property
logP
4.7067
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
26

"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: 10020256
SID: 15001524
ChEMBL ID
CHEMBL130382
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 = 6000 nM
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