ESTETROL

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Synonyms
E-4
E4
Status
Molecule Category Free-form
UNII ENB39R14VF
EPA CompTox DTXSID50164888

Structure

InChI Key AJIPIJNNOJSSQC-NYLIRDPKSA-N
Smiles C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O
InChI
InChI=1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24O4
Molecular Weight 304.39
AlogP 1.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 4.0
Polar Surface Area 80.92
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor agonist AGONIST FDA

Target Conservation

Protein: Estrogen receptor
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831
Protein: Estrogen receptor
Description: Estrogen receptor beta
Organism : Homo sapiens
Q92731 ENSG00000140009

Cross References

Resources Reference
ChEBI 142773
ChEMBL CHEMBL1230314
DrugBank DB12235
FDA SRS ENB39R14VF
PDB 4OH
SureChEMBL SCHEMBL145580
ZINC ZINC000005764481
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