General Information of the Compound
Compound ID
CP0044038
Compound Name
ESTRIOL
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Synonyms
(16.alpha.,17.beta.)-Estra-1,3,5(10)-triene-3,16,17-triol
(16.alpha.,17.beta.)-Oestra-1,3,5(10)-triene-3,16,17-triol
(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol
(16alpha,17beta)-Oestra-1,3,5(10)-triene-3,16,17-triol
1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
1,3,5(10)-Estratriene-3,16-alpha,17beta-triol
1,3,5(10)-Estratriene-3,16.alpha., 17.beta.-triol
1,3,5(10)-Estratriene-3,16.alpha.,17.beta.-triol
1,3,5(10)-Estratriene-3,16alpha,17beta-Triol
1,3,5-Estratriene-3.beta.,16-.alpha.,17-.beta.-triol
1,3,5-Estratriene-3beta,16alpha,17beta-triol
1,3,5-Oestratriene-3-.beta.,16.alpha.,17.beta.-triol
1,3,5-Oestratriene-3beta,16alpha,17beta-triol
16,17-Epiestriol
16-Epiestriol
16-Hydroxyestradiol
16-alpha,17-beta-Estriol
16-alpha,17-beta-Oestriol
16-alpha-Hydroxyestradiol
16-alpha-Hydroxyoestradiol
16.alpha.,17.beta.-Estriol
16.alpha.,17.beta.-Oestriol
16.alpha.-Estriol
16.alpha.-Hydroxy-17.beta.-estradiol
16.alpha.-Hydroxyestradiol
16.alpha.-Hydroxyoestradiol
16alpha,17beta-Estriol
16alpha,17beta-Oestriol
16alpha-Hydroxy-17beta-estradiol
16alpha-Hydroxyestradiol
16alpha-Hydroxyoestradiol
3,16-alpha,17-beta-Estriol
3,16-alpha,17-beta-Oestriol
3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-estratriene
3,16-alpha,17-beta-Trihydroxy-delta-1,3,5-oestratriene
3,16-alpha,17-beta-Trihydroxyestra-1,3,5(10)-triene
3,16-alpha,17-beta-Trihydroxyoestra-1,3,5(10)-triene
3,16.alpha.,17.beta.-Estriol
3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-estratriene
3,16.alpha.,17.beta.-Trihydroxy-.delta.-1,3,5-oestratriene
3,16.alpha.,17.beta.-Trihydroxy-1,3,5(10)-estratriene
3,16.alpha.,17.beta.-Trihydroxyestra-1,3,5(10)-triene
3,16alpha,17beta-Estriol
3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene
3,16alpha,17beta-Trihydroxy-delta-1,3,5-oestratriene
3,16alpha,17beta-trihydroxy-Delta(1,3,5)-estratriene
A 13610
Aacifemine
Destriol
Deuslon A
Deuslon-A
E0218
Estra-1,3,5(10)-trien-3,16.alpha., 17.beta.-triol
Estra-1,3,5(10)-trien-3,16.alpha.,17.beta.-triol
Estra-1,3,5(10)-trien-3,16alpha,17beta-triol
Estra-1,3,5(10)-triene-3,16,17-triol
Estra-1,3,5(10)-triene-3,16.alpha., 17.beta.-triol
Estra-1,3,5(10)-triene-3,16.alpha.,17.beta.-triol
Estra-1,3,5(10)-triene-3,16alpha,17beta-triol
Estratriol
Estriel
Estriel (TN)
Estriol
Estriol (JP15/USP)
Estriol [USAN:JAN]
Estriol, unconjugated
Estriolo
Estriolo [Italian]
Folicular hormone
Follicular hormone hydrate
Gynaesan
Hemostyptanon
Holin
Hormomed
Hormonin
Klimoral
OE3
Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triol
Oestra-1,3,5(10)-triene-3,16.alpha., 17.beta.-triol
Oestra-1,3,5(10)-triene-3,16.alpha.,17.beta.-triol
Oestra-1,3,5(10)-triene-3,16alpha,17beta-triol
Oestratriol
Oestriol
Oestriol [Steroidal oestrogens]
Oestriolum
Orestin
Orgastyptin
Ortho-Gynest
Overstin
Ovestin
Ovestrion
Stiptanon
Synapause
Theelol
Thulol
Tridestrin
Trihydroxyestrin
Trihydroxyoestrin
Triodurin
Triovex
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Structure
Formula
C18H24O3
Molecular Weight
288.387
Canonical SMILES
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
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InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
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InChIKey
PROQIPRRNZUXQM-ZXXIGWHRSA-N
CAS
50-27-1
Physicochemical Property
logP
2.58
Rotatable Bonds
0
Heavy Atom Count
21
Polar Areas
60.69
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 5756
SID: 14897919
ChEMBL ID
CHEMBL193482
DrugBank ID
DB04573
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00886, Estrogen receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 1.995 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  2
1
IC50 = 1.691 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 0.483 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00889, Estrogen receptor beta
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.1259 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT00967, Glucocorticoid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000162 HeLa S3
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 39345 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 17884 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06470, Olfactory receptor 51E2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000966 Hana3A
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 53000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT06135, Solute carrier organic anion transporter family member 1A1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 9800 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Estriol )
Drug Name Estriol
Company Pipex Pharmaceuticals
Indication
Hormone deficiency
Approved
Multiple sclerosis
Phase 2
Target(s)
Estrogen receptor (ESR)
 Target Info 
Agonist