ESTRADIOL BENZOATE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: Parent
UNII: 1S4CJB5ZGN

Structure
InChI Key UYIFTLBWAOGQBI-BZDYCCQFSA-N
Smile C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChI
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28O3
Molecular Weight 376.5
AlogP 5.12
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 22994 - - -
Enzyme Kinase
1924-2431 22994 - - -
Enzyme Transferase
- - - - 19.63
Epigenetic regulator Eraser Histone deacetylase HDAC class IIb
- - - - -23.98-3.59
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- 24650 - 3582 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- 11565 - 7359 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Nucleotide-like receptor (family A GPCR) Adenosine receptor
- 21780 - 12312 -
Secreted protein
- - 1148.15 - -
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
- 65 - 18 -
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 3 Nuclear hormone receptor subfamily 3 group C Nuclear hormone receptor subfamily 3 group C member 1
- 5074 - 2306 -
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
- 9608 - 1253 -
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
- 10 - 6.981 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 17229 - 17087 -

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 77006
ChEMBL CHEMBL282575
DrugBank DB13953
DrugCentral 1058
EPA CompTox DTXSID9022998
FDA SRS 1S4CJB5ZGN
PubChem 222757
SureChEMBL SCHEMBL174896
ZINC ZINC000003881345
CONTENTS