ESTRADIOL

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC G03CA03
UNII 4TI98Z838E
EPA CompTox DTXSID0020573

Structure

InChI Key VOXZDWNPVJITMN-ZBRFXRBCSA-N
Smiles C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H24O2
Molecular Weight 272.39
AlogP 3.61
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Polar Surface Area 40.46
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Mechanism of Action Action Reference
Estrogen receptor alpha agonist AGONIST DailyMed Wikipedia
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - - 12.4
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 77-89
Enzyme Oxidoreductase
- 80 - 870 0-1.1
Ion channel Voltage-gated ion channel Voltage-gated sodium channel
- - - - 17.8-53.3
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Steroid-like ligand receptor
0.3-0.3 - - 2.7-5.7 -
Secreted protein
- 50 1.479 - -
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
0.004-130 0.01-46 0.2-3.49 0.113-100 78.2-100
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
0.01-280 0.01-24 0.43-4.12 0.113-100 75.9-100
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group B Nuclear hormone receptor subfamily 3 group B member 1
5.9 3.6-6 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group B Nuclear hormone receptor subfamily 3 group B member 2
4.6 3.2-8.7 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 4
- 19.1-407.38 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 39.3-131.94
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- - - - 83.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - - - 17.8-53.3
Cricetulus griseus
- - - - 125.9-131.94
Homo sapiens
0.001-280 0.01-80 0.2-4.12 0.113-870 0-102.8
Mus musculus
- 2.2-2.3 - - -
Oryctolagus cuniculus
- 0.5-2.3 - - -
Rattus norvegicus
0.14-5.7 0.354-407.38 - - 77-100

Target Conservation

Protein: Estrogen receptor alpha
Description: Estrogen receptor
Organism : Homo sapiens
P03372 ENSG00000091831

Related Entries

Cross References

Resources Reference
ChEBI 16469
ChEMBL CHEMBL135
DrugBank DB00783
DrugCentral 1057
FDA SRS 4TI98Z838E
Human Metabolome Database HMDB0000151
Guide to Pharmacology 1012
KEGG C00951
PDB EST
PharmGKB PA449503
PubChem 5757
SureChEMBL SCHEMBL8049
ZINC ZINC000013520815
CONTENTS