Ligand Id: 1013
Ligand name 17β-estradiol

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 0
Topological polar surface area 40.46
Molecular weight 272.18
XLogP 4.65
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Summary Biological activity References Structure Similar ligands Radio analogues
Classification
Compound class Metabolite or derivative
Approved drug? Yes (source: DrugBank)
IUPAC Name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
International Nonproprietary Names
INN number INN
406 estradiol
4009 polyestradiol phosphate
Synonyms
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
E2
estrogen
oestrodiol
oestrogen
Database Links
CAS Registry No. 50-28-2 (source: DrugBank)
ChEBI CHEBI:152508
ChEMBL Ligand 262455, 300102, 127626, 174931, 175454, 175556, 179852, 219886
DrugBank Ligand DB00783
Human Metabolome Database HMDB00151
Lipid Maps LMST02010001
NURSA Ligand li36, 1073
PharmGKB Drug PA449503
PubChem CID 5757
RCSB PDB Ligand EST
Search on ChemSpider VOXZDWNPVJITMN-ZBRFXRBCSA-N
Wikipedia Estradiol
ZINC ZINC13520815
iPHACE F5H0T2H3

Please note: some links may refer to related isomers. For more details please contact: curators@iuphar-db.org

Comments
17β-estradiol is the predominant form of circulating estrogen