General Information of the Compound
Compound ID
CP0569394
Compound Name
8-hydroxy-1,6,6-trimethylnaphtho[1,2-g][1]benzofuran-9,10,11-trione
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Structure
Formula
C19H14O5
Molecular Weight
322.316
Canonical SMILES
Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c1C(=O)C(O)=CC2(C)C
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InChI
InChI=1S/C19H14O5/c1-8-7-24-18-9-4-5-10-14(13(9)17(23)16(22)12(8)18)15(21)11(20)6-19(10,2)3/h4-7,20H,1-3H3
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InChIKey
IDSNFKKWUSEDKA-UHFFFAOYSA-N
Physicochemical Property
logP
3.54982
Rotatable Bonds
0
Heavy Atom Count
24
Polar Areas
84.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 168291990
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2880 nM
Protein ID: PT02896, Tryptophan 2,3-dioxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1010 nM