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	Daidzin
	Molecular Formula	C21H20O9
	IUPAC Name*	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=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
	InChI	InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
	InChIKey	KYQZWONCHDNPDP-QNDFHXLGSA-N
	Synonyms	Daidzin; 552-66-9; Daidzoside; Daidzein 7-O-glucoside; Daidzein 7-glucoside; daidzein-7-o-glucoside; daidzein 7-O-beta-D-glucoside; 7-(beta-D-Glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one; CHEBI:42202; 4R2X91A5M5; Daidzein-7-glucoside; 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; DZN; BRN 0059741; Dadzin; UNII-4R2X91A5M5; NPI 031D; 2vle; MFCD00017466; DAIDZIN [USP-RS]; 7-O-beta-D-glucopyranoside; Daidzin, analytical standard; 4-18-00-01808 (Beilstein Handbook Reference); MLS006010640; BIDD:ER0154; DAIDZEIN DAIDZIN [MI]; SCHEMBL315373; CHEMBL486422; MEGxp0_000530; NPI-031D; ACon1_002092; DTXSID00862180; Daidzin, >=95.0% (HPLC); 3-(4-hydroxyphenyl)-7-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one; Daidzein 7-O-\|A-D-glucopyranoside; HY-N0018; ZINC4098610; Daidzein 7-O-beta-D-glucopyranoside; 7-(beta-D-glucopyranosyloxy)-3-(4-hydroxyphenyl)-4H-chromen-4-one; BDBM50409029; STL565871; 7,4'-Dihydroxyisoflavone 7-glucoside; CCG-208383; CS-4237; DB02115; DAIDZEIN 7-O-.BETA.-D-GLUCOSIDE; NCGC00163532-02; NCGC00163532-03; NCGC00179839-01; AS-35078; SMR001833087; 4',7-Dihydroxyisoflavone 7-O-b-D-glucopyranoside; A830561; DAIDZIN (CONSTITUENT OF ASTRAGALUS) [DSC]; Daidzin, primary pharmaceutical reference standard; Q-100628; Q3814656; DAIDZIN (CONSTITUENT OF SOY ISOFLAVONES) [DSC]; 4',7-DIHYDROXYISOFLAVONE; 7-O-B-D-GLUCOPYRANOSIDE; Daidzin, United States Pharmacopeia (USP) Reference Standard; 3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside; 3-(4-hydroxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one
	CAS	552-66-9
	PubChem CID	107971
	ChEMBL ID	CHEMBL486422

*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:	416.4	ALogp:	0.7
HBD:	5	HBA:	9
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	146.0	Aromatic Rings:	4
Heavy Atoms:	30	QED Weighted:	0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.101	MDCK Permeability:	0.00001190
Pgp-inhibitor:	0.008	Pgp-substrate:	0.14
Human Intestinal Absorption (HIA):	0.308	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.07	Plasma Protein Binding (PPB):	92.16%
Volume Distribution (VD):	0.995	Fu:	5.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.299	CYP1A2-substrate:	0.046
CYP2C19-inhibitor:	0.091	CYP2C19-substrate:	0.062
CYP2C9-inhibitor:	0.027	CYP2C9-substrate:	0.477
CYP2D6-inhibitor:	0.719	CYP2D6-substrate:	0.601
CYP3A4-inhibitor:	0.075	CYP3A4-substrate:	0.057

ADMET: Excretion

Clearance (CL):

2.822

Half-life (T1/2):

0.633

ADMET: Toxicity

hERG Blockers:	0.191	Human Hepatotoxicity (H-HT):	0.061
Drug-inuced Liver Injury (DILI):	0.555	AMES Toxicity:	0.228
Rat Oral Acute Toxicity:	0.085	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.612	Carcinogencity:	0.665
Eye Corrosion:	0.003	Eye Irritation:	0.158
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
ENC004475		0.771			D08DFX		0.413
ENC001576		0.551			D01TNW		0.409
ENC004073		0.496			D06BQU		0.404
ENC001532		0.482			D06ALD		0.398
ENC004734		0.475			D0R2OA		0.398
ENC003703		0.446			D0TC7C		0.353
ENC004797		0.441			D0I9HF		0.320
ENC001572		0.431			D0AZ8C		0.300
ENC001550		0.429			D0H3KI		0.292
ENC001771		0.416			D09LBS		0.283

*Note: the compound similarity was calculated by RDKIT.