17β-estradiol

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


Classification
Compound class Metabolite or derivative
Approved drug? Yes (source: FDA (1954, prior history unavailable))
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
Synonyms
E2
estrogen
oestrodiol
oestrogen
Database Links
CAS Registry No. 50-28-2 (source: DrugBank)
ChEBI CHEBI:152508
ChEMBL Ligand CHEMBL135
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 Google for chemical match using the InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N
Search Google for chemicals with the same backbone VOXZDWNPVJITMN
Search PubMed clinical trials estradiol
Search PubMed titles estradiol
Search PubMed titles/abstracts estradiol
Wikipedia Estradiol
ZINC ZINC13520815
Comments
17β-estradiol is the predominant form of circulating estrogen and is the endogenous agonist of the estrogen receptor α. In pre-menopausal women 17β-estradiol is mainly produced by the ovaries and placenta and is produced by adipose tissue in men and postmenopausal women.