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	Vitexin
	Molecular Formula	C21H20O10
	IUPAC Name*	5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
	SMILES	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
	InChI	InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
	InChIKey	SGEWCQFRYRRZDC-VPRICQMDSA-N
	Synonyms	Vitexin; 3681-93-4; Apigenin 8-C-glucoside; Vitxein; 8-beta-D-Glucopyranosyl-apigenin; 9VP70K75OK; 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one; CHEBI:16954; MFCD00017456; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-beta-D-glucopyranosyl-2-(4-hydroxyphenyl)-; Flavone, 8-D-glucosyl-4',5,7-trihydroxy-; (1S)-1,5-anhydro-1-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-D-glucitol; 4H-1-Benzopyran-4-one, 8-.beta.-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-; 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one; 8-beta-D-Glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one; EINECS 222-963-8; UNII-9VP70K75OK; Vitexin,(S); ORIENTOSIDE; VITEXINA; VITEXINE; VITEXIN [INCI]; VITEXIN [USP-RS]; VITEXIN [WHO-DD]; Vitexin, analytical standard; SCHEMBL25277; CHEMBL487417; DTXSID90190287; Apigenin 8-C-.beta.-D-glucoside; ACT02625; HY-N0013; ZINC4245684; BDBM50362886; HB4123; s9192; AKOS025311479; AC-6086; CCG-208516; 4H-1-Benzopyran-4-one, 8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-; NCGC00163642-01; Vitexin 100 microg/mL in Acetone:Water; 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one; AS-55909; (hydroxymethyl)tetrahydro-2H-pyran-2-yl)-; CS-0007090; APIGENIN-8-C-.BETA.-D-GLUCOPYRANOSIDE; C01460; 681V934; Q259075; Vitexin, primary pharmaceutical reference standard; Q-100437; 8-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-; 5,7,4'-Trihydroxyflavone 8-C-.beta.-D-glucopyranoside; Vitexin, United States Pharmacopeia (USP) Reference Standard; FLAVONE, 8-.BETA.-D-GLUCOPYRANOSYL-4',5,7-TRIHYDROXY-; 4H-1-Benzopyran-4-one, 5,7-dihydroxy-8-.beta.-D-glucopyranosyl-2-(4-hydroxyphenyl)-
	CAS	3681-93-4
	PubChem CID	5280441
	ChEMBL ID	CHEMBL487417

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Flavonoids Subclass: Flavonoid glycosides Direct Parent: Flavonoid 8-C-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:	0.2
HBD:	7	HBA:	10
Rotatable Bonds:	3	Lipinski's rule of five:	Rejected
Polar Surface Area:	177.0	Aromatic Rings:	4
Heavy Atoms:	31	QED Weighted:	0.308

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.222	MDCK Permeability:	0.00000547
Pgp-inhibitor:	0.005	Pgp-substrate:	0.991
Human Intestinal Absorption (HIA):	0.841	20% Bioavailability (F20%):	0.934
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.017	Plasma Protein Binding (PPB):	89.60%
Volume Distribution (VD):	0.903	Fu:	11.41%

ADMET: Metabolism

CYP1A2-inhibitor:	0.211	CYP1A2-substrate:	0.039
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.053
CYP2C9-inhibitor:	0.067	CYP2C9-substrate:	0.526
CYP2D6-inhibitor:	0.094	CYP2D6-substrate:	0.167
CYP3A4-inhibitor:	0.065	CYP3A4-substrate:	0.02

ADMET: Excretion

Clearance (CL):

4.091

Half-life (T1/2):

0.765

ADMET: Toxicity

hERG Blockers:	0.11	Human Hepatotoxicity (H-HT):	0.175
Drug-inuced Liver Injury (DILI):	0.978	AMES Toxicity:	0.797
Rat Oral Acute Toxicity:	0.076	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.67	Carcinogencity:	0.072
Eye Corrosion:	0.003	Eye Irritation:	0.134
Respiratory Toxicity:	0.085

*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
ENC001575		0.792			D04AIT		0.416
ENC004475		0.569			D08DFX		0.398
ENC001572		0.513			D0TC7C		0.377
ENC004734		0.509			D01TNW		0.370
ENC002201		0.508			D06ALD		0.352
ENC001533		0.484			D0AZ8C		0.346
ENC004476		0.482			D0K8KX		0.343
ENC001573		0.460			D06BQU		0.321
ENC001534		0.416			D0I9HF		0.310
ENC001548		0.416			D06GCK		0.294

*Note: the compound similarity was calculated by RDKIT.