estrone   Click here for help

GtoPdb Ligand ID: 2818

Synonyms: Aquest® | Kestrone® | oestrone
Approved drug PDB Ligand
estrone is an approved drug
Comment: Estrone, is an important endogenous mammalian estrogen, produced in vivo from androstenedione in the ovaries, placenta, and in adipose tissue. Post-menopausally, this is the primary circulating estrogen.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 37.3
Molecular weight 270.16
XLogP 3.63
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C
Isomeric SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
InChI InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Classification Click here for help
Compound class Metabolite or derivative
Approved drug? Yes
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
407 estrone
Synonyms Click here for help
Aquest® | Kestrone® | oestrone
Database Links Click here for help
BindingDB Ligand 25829
CAS Registry No. 53-16-7
ChEMBL Ligand CHEMBL1405
DrugBank Ligand DB00655
DrugCentral Ligand 3188
GtoPdb PubChem SID 135651484
PubChem CID 5870
Search Google for chemical match using the InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N
Search Google for chemicals with the same backbone DNXHEGUUPJUMQT
Search PubMed clinical trials estrone
Search PubMed titles estrone
Search PubMed titles/abstracts estrone
SynPHARM 6510 (in complex with Estrogen receptor-α)
UniChem Compound Search for chemical match using the InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N
UniChem Connectivity Search for chemical match using the InChIKey DNXHEGUUPJUMQT-CBZIJGRNSA-N
Wikipedia Estrone