General Information of the Compound
Compound ID
CP0053327
Compound Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromene-4-thione
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Synonyms
THIOGENISTEIN
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Structure
Formula
C15H10O4S
Molecular Weight
286.308
Canonical SMILES
Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=S
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InChI
InChI=1S/C15H10O4S/c16-9-3-1-8(2-4-9)11-7-19-13-6-10(17)5-12(18)14(13)15(11)20/h1-7,16-18H
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InChIKey
RPDMOSIZAIBSRV-UHFFFAOYSA-N
Physicochemical Property
logP
3.94609
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
73.83
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
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: 135520257
SID: 16667719
ChEMBL ID
CHEMBL202996
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: PT00889, Estrogen receptor beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  2
1
EC50 = 14 nM
   TI
   LI
   LO
   TS
2
EC50 = 1125 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1340 nM
Clinical Information about the Compound
Drug 1 ( THIOGENISTEIN )
Drug Name THIOGENISTEIN
Target(s)
Estrogen receptor beta (ESR2)
Inhibitor