Details of the Drug

General Information of Drug (ID: DMOEM2I)

Drug Name
Estriol
Synonyms
Aacifemine; Destriol; Estratriol; Estriel; Estriolo; Gynaesan; Hemostyptanon; Holin; Hormomed; Hormonin; Klimoral; Oestratriol; Oestriol; Oestriolum; Orestin; Orgastyptin; Overstin; Ovestin; Ovestrion; Stiptanon; Synapause; Theelol; Thulol; Tridestrin; Trihydroxyestrin; Trihydroxyoestrin; Triodurin; Triovex; Deuslon A; Estriolo [Italian]; Folicular hormone; Follicular hormone hydrate; Oestriol [Steroidal oestrogens]; A 13610; E0218; OE3; Deuslon-A; Estriel (TN); Estriol [USAN:JAN]; Estriol, unconjugated; Ortho-Gynest; Estriol (JP15/USP); 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-3,16alpha,17beta-triol; Oestra-1,3,5(10)-triene-3,16alpha,17beta-triol; Oestra-1,3,5(10)-triene-3,16-alpha,17-beta-triol; Estra-1,3,5(10)-trien-3,16.alpha., 17.beta.-triol; Estra-1,3,5(10)-trien-3,16.alpha.,17.beta.-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; Oestra-1,3,5(10)-triene-3,16.alpha., 17.beta.-triol; Oestra-1,3,5(10)-triene-3,16.alpha.,17.beta.-triol; (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
Indication
Disease Entry ICD 11 Status REF
Hormone deficiency 5A61.1 Approved [1], [2], [3]
Multiple sclerosis 8A40 Phase 2 [4]
Therapeutic Class
Estrogens
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 288.4
Topological Polar Surface Area (xlogp) 2.5
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H24O3
IUPAC Name
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Canonical SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
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
InChIKey
PROQIPRRNZUXQM-ZXXIGWHRSA-N
Cross-matching ID
PubChem CID
5756
ChEBI ID
CHEBI:27974
CAS Number
50-27-1
DrugBank ID
DB04573
TTD ID
D0Z1FX
VARIDT ID
DR01435
INTEDE ID
DR0646

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Agonist [5]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [6]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
UDP-glucuronosyltransferase 1A1 (UGT1A1) DEYGVN4 UD11_HUMAN Substrate [7]
Cytochrome P450 3A7 (CYP3A7) DERD86B CP3A7_HUMAN Substrate [8]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hormone deficiency
ICD Disease Classification 5A61.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen receptor (ESR) DTT ESR1 2.05E-08 -0.08 -0.31
P-glycoprotein 1 (ABCB1) DTP P-GP 3.39E-11 -2.93E-01 -6.11E-01
UDP-glucuronosyltransferase 1A1 (UGT1A1) DME UGT1A1 6.50E-01 1.30E-02 5.24E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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