General Information of the Compound
Compound ID
CP0457636
Compound Name
7-hydroxy-3,4-bis(4-hydroxyphenyl)chromen-2-one
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Structure
Formula
C21H14O5
Molecular Weight
346.338
Canonical SMILES
Oc1ccc(cc1)-c1c(-c2ccc(O)cc2)c(=O)oc2cc(O)ccc12
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InChI
InChI=1S/C21H14O5/c22-14-5-1-12(2-6-14)19-17-10-9-16(24)11-18(17)26-21(25)20(19)13-3-7-15(23)8-4-13/h1-11,22-24H
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InChIKey
WZWSRVMGMGNMOG-UHFFFAOYSA-N
Physicochemical Property
logP
4.2438
Rotatable Bonds
2
Heavy Atom Count
26
Polar Areas
90.9
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 71817803
ChEMBL ID
CHEMBL2413896
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: PT00886, Estrogen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 222 nM
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 12 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 59800 nM
   TI
   LI
   LO
   TS