EcoDrugPlus


Synonyms	Chf4227
Status
Molecule Category	Free-form
UNII	1O98089Q9M
EPA CompTox	DTXSID50196184

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Active Pharmaceutical Ingredients

Bioactive chemicals

Agrochemicals

Human Metabolites

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SubStructure

Threshold (%) >= 70


InChI Key	ZUDXUNPSRMREOJ-UHFFFAOYSA-N
Smiles	COc1ccc(C2=C(Cc3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3OC2)cc1
InChI	InChI=1S/C30H33NO4/c1-33-25-12-7-23(8-13-25)29-21-35-30-20-24(32)9-14-27(30)28(29)19-22-5-10-26(11-6-22)34-18-17-31-15-3-2-4-16-31/h5-14,20,32H,2-4,15-19,21H2,1H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H33NO4
Molecular Weight	471.6
AlogP	5.81
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	51.16
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	35.0

Mechanism of Action	Action	Reference
Estrogen receptor modulator	MODULATOR	PubMed PubMed

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
ChEMBL	CHEMBL3545355
FDA SRS	1O98089Q9M
SureChEMBL	SCHEMBL6144073
ZINC	ZINC000000603752

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

CHF4227

Structure

Physicochemical Descriptors

Pharmacology

Target Conservation

Related Entries

Cross References