General Information of the Compound
Compound ID
CP0559969
Compound Name
8-hydroxy-3-(4-hydroxyphenyl)isochromen-1-one
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Structure
Formula
C15H10O4
Molecular Weight
254.241
Canonical SMILES
Oc1ccc(cc1)-c1cc2cccc(O)c2c(=O)o1
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InChI
InChI=1S/C15H10O4/c16-11-6-4-9(5-7-11)13-8-10-2-1-3-12(17)14(10)15(18)19-13/h1-8,16-17H
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InChIKey
UOQJBAKMQGQLNN-UHFFFAOYSA-N
Physicochemical Property
logP
2.8712
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
70.67
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 11777067
SID: 16886637
ChEMBL ID
CHEMBL71115
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: PT02025, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 7100 nM
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