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
CHEMBL27514
CAS Number
529-59-9
VARIDT ID
DR01318
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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
Metallothionein-1E (MT1E) OTXJKU4Y MT1E_HUMAN Gene/Protein Processing [2]
Metallothionein-1X (MT1X) OT9AKFVS MT1X_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.