EMNPD

NPs Basic Information
NPs Species Source
NPs Content
NPs Biological Activity
NPs Physi-Chem Properties
NPs ADMET Properties
Similar NPs and Drugs

NPs Basic Information

Download MOL File	Name	Genistin
	Molecular 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
	SMILES	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](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
	Synonyms	Genistin; 529-59-9; Genistoside; Genistine; Genistein 7-glucoside; Genistein glucoside; Genisteol 7-monoglucoside; Genistein 7-O-beta-D-glucoside; NSC 5112; Glucosyl-7-genistein; CHEBI:27514; genistein 7-O-glucoside; 1POG3SCN5T; 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; Genistein, 7-O-beta-D-glucoside; 4',5,7-trihydroxyisoflavone 7-D-glucoside; Genistein, 7-beta-D-glucopyranoside; Isoflavone, 4',5,7-trihydroxy-, 7-D-glucoside; 5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside; 5-hydroxy-3-(4-hydroxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one; 4',5,7-Trihydroxyisoflavone 7-.beta.-D-glucopyranoside; 4',5,7-Trihydroxyisoflavone 7-glucoside; UNII-1POG3SCN5T; Glucopyranoside, genistein-7, beta-D-; BRN 0064479; NSC-5112; 7-O-.beta.-D-glucopyranosyl genistein; Genistein glycoside; Genistin,(S); 5-hydroxy-3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one; MFCD00016883; GENISTIN [USP-RS]; SCHEMBL62148; Genistin, analytical standard; 4-18-00-02732 (Beilstein Handbook Reference); MLS006010735; BIDD:ER0520; CHEMBL486625; MEGxp0_000436; GENISTEIN GENISTIN [MI]; DTXSID3022324; ACon1_001495; Genistin - CAS 529-59-9; Genistin, >=97.5% (TLC); Genistein 7-O-b-D-glucopyranoside; HY-N0595; ZINC4097913; BDBM50025609; AKOS025146960; CCG-208377; CS-4240; 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-; NCGC00163559-01; NCGC00163559-02; NCGC00180447-01; AS-11684; SMR003929926; G0358; C09126; GENISTEIN 7-O-.BETA.-D-GLUCOPYRANOSIDE; Genistin, primary pharmaceutical reference standard; Q-100603; Q5533221; BRD-K51391729-001-01-4; GENISTIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]; Genistin, from Glycine max (soybean), >=95% (HPLC); 5,4'-DI-HYDROXYISOFLAVONE-7-O-.BETA.-D-GLUCOPYRANOSIDE; Genistin, United States Pharmacopeia (USP) Reference Standard
	CAS	529-59-9
	PubChem CID	5281377
	ChEMBL ID	CHEMBL486625

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Isoflavonoids Subclass: Isoflavonoid O-glycosides Direct Parent: Isoflavonoid O-glycosides	ClassyFire Version 1.0 PMID:27867422

NPs Species Source

	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference
	Endophyte ID	Endophyte Name	Family	Genus	Taxonomy ID	GenBank ID	Closest GenBank ID	Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.

**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name
	Bioactivity Name	Target ID	Target Name	Target Type	Target Organism	Target Organism ID	Potency of Bioactivity	Activity Type	Value	Unit	Endophyte ID	Endophyte Name

NPs Physi-Chem Properties

Molecular Weight:	432.4	ALogp:	0.9
HBD:	6	HBA:	10
Rotatable Bonds:	4	Lipinski's rule of five:	Rejected
Polar Surface Area:	166.0	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.34

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.314	MDCK Permeability:	0.00000949
Pgp-inhibitor:	0.005	Pgp-substrate:	0.486
Human Intestinal Absorption (HIA):	0.282	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.032	Plasma Protein Binding (PPB):	93.41%
Volume Distribution (VD):	0.751	Fu:	5.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.234	CYP1A2-substrate:	0.045
CYP2C19-inhibitor:	0.037	CYP2C19-substrate:	0.055
CYP2C9-inhibitor:	0.052	CYP2C9-substrate:	0.443
CYP2D6-inhibitor:	0.508	CYP2D6-substrate:	0.23
CYP3A4-inhibitor:	0.094	CYP3A4-substrate:	0.027

ADMET: Excretion

Clearance (CL):

3.061

Half-life (T1/2):

0.755

ADMET: Toxicity

hERG Blockers:	0.158	Human Hepatotoxicity (H-HT):	0.065
Drug-inuced Liver Injury (DILI):	0.68	AMES Toxicity:	0.577
Rat Oral Acute Toxicity:	0.07	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.743	Carcinogencity:	0.414
Eye Corrosion:	0.003	Eye Irritation:	0.221
Respiratory Toxicity:	0.028

*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs					Similar Drugs
NPs ID	NPs 2D Structure	Similarity Score			TTD ID	Drug 2D Structure	Similarity Score
ENC004476		0.771			D0TC7C		0.401
ENC004734		0.571			D06BQU		0.396
ENC001532		0.569			D0I9HF		0.378
ENC001550		0.560			D08DFX		0.373
ENC004797		0.520			D01TNW		0.367
ENC001572		0.508			D06ALD		0.359
ENC001771		0.495			D0K8KX		0.327
ENC002201		0.480			D0AZ8C		0.324
ENC004073		0.454			D04AIT		0.309
ENC001575		0.454			D09LBS		0.306

*Note: the compound similarity was calculated by RDKIT.