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	(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
	Molecular Formula	C6H12O6
	IUPAC Name*	(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
	SMILES	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
	InChI	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
	InChIKey	WQZGKKKJIJFFOK-VFUOTHLCSA-N
	Synonyms	beta-D-glucose; beta-D-glucopyranose; 492-61-5; glucoside; Curdlan; beta-Dextrose; beta-glucose; b-d-glucose; 28905-12-6; .beta.-D-Glucopyranose; 54724-00-4; .beta.-D-Glucose; (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; (2R,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol; .beta.-d-Glucose, anhydrous; Grape sugar; Corn sugar; CHEMBL1614854; CHEBI:15903; J4R00M814D; (+)-Glucose; 4-Morpholineacetic acid, a-Methylene-, Methyl ester; 128009-02-9; 133947-06-5; Glucodin; Goldsugar; Meritose; 136760-05-9; Vadex; Clintose L; ZYMOSAN; CPC hydrate; Roferose ST; Clearsweet 95; Glucosides; Staleydex 95M; Staleydex 111; Oxidase, glucose; Cerelose 2001; .beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-O-phenyl-4-O-(phenylmethyl)-; Tabfine 097(HS); BGC; 9001-37-0; Glucose, (beta-D)-Isomer; Callose; UNII-J4R00M814D; beta-D-Glucopyranose, anhydrous; beta -d-glucose; beta-D-Glc; EINECS 207-756-2; 9010-72-4; beta-d-(+)-glucose; 1,3-beta-D-Glucan; beta-(1,3)-glucan; I(2)-D-Glucopyranose; Beta-D-glucose anhydrous; Beta-d-glucose, anhydrous; 6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetrol; GLUCOSE, BETA-D-; (1,2-beta-D-glucosyl)n; (1->2)-beta-D-glucan; (1->3)-beta-D-glucan; (1->4)-beta-D-glucan; (1->6)-beta-D-glucan; GLUCOSE, .BETA.-D; SCHEMBL25601; (1->2)-beta-D-glucopyranan; (1->3)-beta-D-glucopyranan; (1->4)-beta-D-glucopyranan; (1->6)-beta-D-glucopyranan; CHEBI:18246; CHEBI:27380; CHEBI:27517; CHEBI:37671; DTXSID70883403; Pharmakon1600-01300015; .BETA.-D-GLUCOSE ANHYDROUS; ZINC3833800; beta-D-glucose; D-glucose; glucose; BDBM50240803; MFCD00063989; NSC759603; AKOS016010209; DB02379; NSC-759603; YC46078; NCGC00263446-02; Beta-D-glucose(contains alpha-D-glucose); BS-22220; G0047; C00221; D90709; AE-562/43459286; BETA-D-GLUCOSE (CONTAINS ALPHA-D-GLUCOSE); W-202206; Q23905968; WURCS=2.0/1,1,0/[a2122h-1b_1-5]/1/; 50986-29-3
	CAS	492-61-5
	PubChem CID	64689
	ChEMBL ID	CHEMBL1614854

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbohydrates and carbohy Direct Parent: Hexoses	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:	180.16	ALogp:	-2.6
HBD:	5	HBA:	6
Rotatable Bonds:	1	Lipinski's rule of five:	Accepted
Polar Surface Area:	110.0	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.299

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.39	MDCK Permeability:	0.00032048
Pgp-inhibitor:	0.004	Pgp-substrate:	0.109
Human Intestinal Absorption (HIA):	0.836	20% Bioavailability (F20%):	0.036
30% Bioavailability (F30%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.301	Plasma Protein Binding (PPB):	13.65%
Volume Distribution (VD):	0.411	Fu:	79.72%

ADMET: Metabolism

CYP1A2-inhibitor:	0.024	CYP1A2-substrate:	0.048
CYP2C19-inhibitor:	0.017	CYP2C19-substrate:	0.216
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.129
CYP2D6-inhibitor:	0.005	CYP2D6-substrate:	0.12
CYP3A4-inhibitor:	0.005	CYP3A4-substrate:	0.017

ADMET: Excretion

Clearance (CL):

1.602

Half-life (T1/2):

0.821

ADMET: Toxicity

hERG Blockers:	0.061	Human Hepatotoxicity (H-HT):	0.049
Drug-inuced Liver Injury (DILI):	0.044	AMES Toxicity:	0.457
Rat Oral Acute Toxicity:	0.038	Maximum Recommended Daily Dose:	0.002
Skin Sensitization:	0.237	Carcinogencity:	0.03
Eye Corrosion:	0.005	Eye Irritation:	0.733
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
ENC003055		0.591			D0H3KI		1.000
ENC001062		0.581			D07NSU		0.676
ENC003068		0.581			D0H2RI		0.676
ENC000851		0.510			D05ZYM		0.556
ENC003177		0.491			D0Z4EI		0.500
ENC001067		0.429			D0I8RR		0.472
ENC004291		0.426			D06BQU		0.433
ENC003363		0.404			D07HZY		0.425
ENC005608		0.403			D0T5BC		0.409
ENC001625		0.388			D0MU9L		0.364

*Note: the compound similarity was calculated by RDKIT.