General Information of the Compound
Compound ID
CP0573678
Compound Name
7-hydroxy-2-oxo-6-(4-propan-2-ylphenyl)chromene-3-carboxylic acid
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Structure
Formula
C19H16O5
Molecular Weight
324.332
Canonical SMILES
CC(C)c1ccc(cc1)-c1cc2cc(C(O)=O)c(=O)oc2cc1O
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InChI
InChI=1S/C19H16O5/c1-10(2)11-3-5-12(6-4-11)14-7-13-8-15(18(21)22)19(23)24-17(13)9-16(14)20/h3-10,20H,1-2H3,(H,21,22)
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InChIKey
WDWXOGZMJHKNID-UHFFFAOYSA-N
Physicochemical Property
logP
3.9872
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
87.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 152243845
ChEMBL ID
CHEMBL4853043
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: PT03308, G-protein coupled receptor 35
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  3
1
EC50 = 2070 nM
   TI
   LI
   LO
   TS
2
IC50 = 470 nM
   TI
   LI
   LO
   TS
3
IC50 = 1800 nM
   TI
   LI
   LO
   TS