General Information of the Compound
Compound ID
CP0392581
Compound Name
6-Hydroxy-2-(4-hydroxy-phenyl)-3-methyl-chroman-4-one
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Structure
Formula
C16H14O4
Molecular Weight
270.284
Canonical SMILES
CC1C(Oc2ccc(O)cc2C1=O)c1ccc(O)cc1
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InChI
InChI=1S/C16H14O4/c1-9-15(19)13-8-12(18)6-7-14(13)20-16(9)10-2-4-11(17)5-3-10/h2-9,16-18H,1H3
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InChIKey
MJGQZQPAHPPIBM-UHFFFAOYSA-N
Physicochemical Property
logP
3.0503
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 44343122
ChEMBL ID
CHEMBL113704
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
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
EC50 = 4 nM
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