Details of the Drug

General Information of Drug (ID: DMMLNTW)

Drug Name
Genistein-7-glucoside
Synonyms
1POG3SCN5T; 4',5,7-trihydroxyisoflavone 7-D-glucoside; BRN 0064479; C21H20O10; CHEBI:27514; Genistein 7-O-beta-D-glucoside; Genistein 7-glucoside; Genistein glucoside; Genistein, 7-O-beta-D-glucoside; Genistein, 7-beta-D-glucopyranoside; Genistein-7-glucoside; Genisteol 7-monoglucoside; Genistin; Genistine; Genistoside; Glucopyranoside, genistein-7, beta-D-; Glucosyl-7-genistein; Isoflavone, 4',5,7-trihydroxy-, 7-D-glucoside; MFCD00016883; NSC 5112; UNII-1POG3SCN5T; ZCOLJUOHXJRHDI-CMWLGVBASA-N; genistein 7-O-glucoside
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 432.381
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 4
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 10
Chemical Identifiers
Formula
C21H20O10
IUPAC Name
5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Canonical SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O
InChI
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
InChIKey
ZCOLJUOHXJRHDI-CMWLGVBASA-N
Cross-matching ID
PubChem CID
5281377
ChEBI ID
CHEBI:27514
CAS Number
529-59-9
VARIDT ID
DR01318

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 2 (ABCC2) DTFI42L MRP2_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Glucose-6-phosphate 1-dehydrogenase (G6PD) OT300SMK G6PD_HUMAN Gene/Protein Processing [2]
Metallothionein-1A (MT1A) OTKBH52X MT1A_HUMAN Gene/Protein Processing [2]
Metallothionein-1E (MT1E) OTXJKU4Y MT1E_HUMAN Gene/Protein Processing [2]
Metallothionein-1X (MT1X) OT9AKFVS MT1X_HUMAN Gene/Protein Processing [2]
Metallothionein-2 (MT2A) OTHOACHD MT2_HUMAN Gene/Protein Processing [2]
Proton-coupled zinc antiporter SLC30A1 (SLC30A1) OTY8J0S4 ZNT1_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Mammalian drug efflux transporters of the ATP binding cassette (ABC) family in multidrug resistance: A review of the past decade. Cancer Lett. 2016 Jan 1;370(1):153-64.
2 Water-soluble genistin glycoside isoflavones up-regulate antioxidant metallothionein expression and scavenge free radicals. J Agric Food Chem. 2006 May 31;54(11):3819-26.