ALLYLESTRENOL

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Search structure


Synonyms	Allylestrenol Allyloestrenol Gestanin NSC-37723 Perselin
Status
Molecule Category	UNKNOWN
ATC	G03DC01
UNII	I47VB5DZ8O


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	ATXHVCQZZJYMCF-XZCODKSBSA-N
Smiles	C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCCC4[C@H]3CC[C@@]21C
InChI	InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17-,18-,19+,20+,21+/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H32O
Molecular Weight	300.49
AlogP	5.26
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	22.0

Bioactivity

Mechanism of Action	Action	Reference
Estrogen receptor agonist	AGONIST	PubMed PubMed PubMed PubMed


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











Protein: Progesterone receptor Description: Progesterone receptor Organism : Homo sapiens P06401 ENSG00000082175










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

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL2105618
FDA SRS	I47VB5DZ8O
PubChem	235905

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).