EcoDrugPlus


Trade Names	ESTROGENIC SUBSTANCE ESTRONE NATURAL ESTROGENIC SUBSTANCE-ESTRONE THEELIN
Synonyms	1,3,5-estratrien-3-ol-17-one Estradiol metabolite e1 Estrogenic substance Estrone Follicular hormone Follicular-hormone Folliculin Folliculinum Ketohydroxyestrin NSC-9699 Natural estrogenic substance-estrone Oestrone Theelin Thelykinin Tokokin
Status
Molecule Category	Free-form
ATC	G03CA07 G03CC04
UNII	X9XKA379T9
EPA CompTox	DTXSID4022367

Datasets:

Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	DNXHEGUUPJUMQT-CBZIJGRNSA-N
Smiles	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
Polar Surface Area	37.3
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	20.0

Mechanism of Action	Action	Reference
Estrogen receptor alpha agonist	AGONIST	PubMed

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 Oxidoreductase	-	109-810	-	3	0-94
Secreted protein	-	-	6.607	-	-
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	29-210	-	-	-
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	0.5-166	31-540	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides	-	-	-	-	109.27-280.11

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Cricetulus griseus	-	-	-	-	109.27-280.11
Homo sapiens	0.0772-166	29-330	6.607	-	0-94
Rattus norvegicus	-	-	-	-	98

Target Conservation


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

Environmental Exposure

Countries
Malaysia

Cross References

Resources	Reference
ChEBI	17263
ChEMBL	CHEMBL1405
DrugBank	DB00655
DrugCentral	3188
FDA SRS	X9XKA379T9
Human Metabolome Database	HMDB0000145
Guide to Pharmacology	2818
KEGG	C00468
PDB	J3Z
PharmGKB	PA449512
PubChem	5870
SureChEMBL	SCHEMBL21702
ZINC	ZINC000013509425

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ESTRONE

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Environmental Exposure

Cross References