ESTRONE

Search structure
Trade Names:
Synonyms:
Status: Approved (1979)
Entry Type: Small molecule
Molecule Category: Parent
ATC: G03CA07
UNII: 2DI9HA706A

Structure
InChI Key DNXHEGUUPJUMQT-CBZIJGRNSA-N
Smile C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O2
Molecular Weight 270.37
AlogP 3.82
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 37.3
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Estrogen receptor alpha agonist
Primary Target
Estrogen receptor-α
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1B Cytochrome P450 1B1
- - - - 16-40
Enzyme Cytochrome P450 Cytochrome P450 family 19 Cytochrome P450 family 19A Cytochrome P450 19A1
- 26001.6 - 2500 -
Enzyme Hydrolase
- 51000 - - 2.696
Enzyme Oxidoreductase
- 109-810 - 3-9500 8-94
Enzyme Transferase
- - - - 15.96-21.04
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -63.34--1.49
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 13630 - 8676 -
Secreted protein
- - 6.607 10000 -
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
0.7-480 7.647-210 - 2.185 -
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
0.5-1135 31-540 - - -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 3
- 16098 - 2100 -
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
- 11617 - 7745 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 5301 - 2816 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - 15700 109.27
Transporter Primary active transporter ATP-binding cassette ABCG subfamily
- 3000 - - -
Unclassified protein
- 93100 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Premenstrual Syndrome 3 D011293 ClinicalTrials
Obesity 2 D009765 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 53-16-7
ChEBI 17263
ChEMBL CHEMBL1405
DrugBank DB00655
DrugCentral 3188
EPA CompTox DTXSID4022367
FDA SRS 2DI9HA706A
Human Metabolome Database HMDB00145
Guide to Pharmacology 2818
KEGG C00468
PDB J3Z
PharmGKB PA449512
PubChem 5870
SureChEMBL SCHEMBL21702
ZINC ZINC000013509425
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