General Information of Drug (ID: DM0JETC)

Drug Name
Genistein
Synonyms
Bonistein; GEN; Genestein; Genisteol; Genisterin; Prunetol; Sophoricol; Differenol A; G 6649; G10000; IN1327; NPI 031L; STO514; TNP00151; GENISTEIN (ENDOCRINE DISRUPTER); Lactoferrin-genistein; PTI G4660 (Genistein); PTI-G4660; SIPI 807-1; C.I. 75610; SIPI-9764-I; ENDOCRINE DISRUPTOR (GENISTEIN) (SEE ALSO GENISTEIN (446-72-0)); 4 inverted exclamation marka,5,7-Trihydroxyisoflavone; ,5,7-Trihydroxyisoflavone; 4',5, 7-Trihydroxyisoflavone; 4',5,7-Trihydroxy isoflavone; 4',5,7-Trihydroxyisoflavone; 4,5,7-Trihydroxyiso-flavone; 4,6,7-Trihydroxyisoflavone; 5,7,4'-Trihydroxyisoflavone; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone; 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one; 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Indication
Disease Entry ICD 11 Status REF
Menopause symptom GA30.0 Phase 2/3 [1]
Prostate cancer 2C82.0 Phase 2 [2], [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 270.24
Topological Polar Surface Area (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H10O5
IUPAC Name
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
InChIKey
TZBJGXHYKVUXJN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5280961
ChEBI ID
CHEBI:28088
CAS Number
446-72-0
DrugBank ID
DB01645
TTD ID
D0L4FS
VARIDT ID
DR00641
INTEDE ID
DR0768

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Modulator [4]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Breast cancer resistance protein (ABCG2) DTI7UX6 ABCG2_HUMAN Substrate [5]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 1A2 (CYP1A2) DEJGDUW CP1A2_HUMAN Substrate [6]
Sulfotransferase 2A1 (SULT2A1) DE0P6LK ST2A1_HUMAN Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Menopause symptom
ICD Disease Classification GA30.0
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen receptor beta (ESR2) DTT ESR2 1.12E-20 -0.22 -0.7
Breast cancer resistance protein (ABCG2) DTP BCRP 1.46E-65 -1.41E+00 -1.41E+00
Cytochrome P450 1A2 (CYP1A2) DME CYP1A2 4.34E-02 -5.62E-03 -1.44E-02
Sulfotransferase 2A1 (SULT2A1) DME SULT2A1 8.40E-01 5.46E-03 3.67E-02
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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35 Estrogen inhibits the vascular injury response in estrogen receptor beta-deficient female mice. Proc Natl Acad Sci U S A. 1999 Dec 21;96(26):15133-6.
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