ERTEBEREL

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Synonyms
Status
Molecule Category Free-form
UNII 2ZUL6758TZ
EPA CompTox DTXSID70201547

Structure

InChI Key XIESSJVMWNJCGZ-VKJFTORMSA-N
Smiles Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)cc1
InChI
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18O3
Molecular Weight 282.34
AlogP 4.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 49.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor beta agonist AGONIST PubMed Other
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 1
19.4 - - 2.29-2.7 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group A Nuclear hormone receptor subfamily 3 group A member 2
0.66 - - 0.17-0.19 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.66-19.4 - - 0.17-2.7 -

Target Conservation

Protein: Estrogen receptor beta
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Cross References

Resources Reference
ChEMBL CHEMBL278703
DrugBank DB07933
FDA SRS 2ZUL6758TZ
PDB I0G
PubChem 10286159
SureChEMBL SCHEMBL14102383
ZINC ZINC000012353762
CONTENTS