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	N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
	Molecular Formula	C8H16N2O5
	IUPAC Name*	N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
	SMILES	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1N)CO)O)O
	InChI	InChI=1S/C8H16N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-8,11,13-14H,2,9H2,1H3,(H,10,12)/t4-,5-,6-,7-,8-/m1/s1
	InChIKey	MCGXOCXFFNKASF-FMDGEEDCSA-N
	Synonyms	18615-50-4; 2-acetamido-2-deoxy-beta-D-glucopyranosylamine; 4229-38-3; N-Acetyl-beta-D-glucosaminylamine; 2-Acetamido-2-deoxy-beta-D-glucosylamine; 2-Acetamido-2-deoxy-b-D-glucosylamine; N-Acetyl-b-glucosaminylamine; N-acetyl-beta-glucosaminylamine; 2-Acetamido-2-deoxy-b-D-glucopyranosyl amine; N-[(2R,3R,4R,5S,6R)-2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide; 2-Acetamido-1-amino-1,2-dideoxy-beta-D-glucopyranose; 114910-04-2; 112339-01-2; 112339-04-5; N-((2R,3R,4R,5S,6R)-2-AMINO-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-3-YL)ACETAMIDE; .beta.-D-ribo-Hexopyranose, 1,6-anhydro-3-deoxy-2-S-methyl-4-O-(phenylmethyl)-2-thio-; .beta.-D-erythro-Hexopyranos-2-ulose, 1,6-anhydro-3-deoxy-4-O-(phenylmethyl)-, dimethyl acetal; 1-Naphthalenediazonium, 4-[[4-[(4-nitro-2-sulfophenyl) amino]phenyl]azo]-6-sulfo-, chloride, reactio; N-acetyl-b-D-glucosaminylamine; SCHEMBL6036803; CHEBI:15947; DTXSID101036106; MFCD00057751; N-acetyl-beta-delta-glucosaminylamine; ZINC53193391; CS-0452428; 2-Acetamido-2-deoxy-\|A-D-glucopyranosylamine; C01239; 229A383; W-202730; Q27098314; N-[2-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide; WURCS=2.0/1,1,0/[a2122h-1b_1-5_1N_2NCC/3=O]/1/
	CAS	114910-04-2
	PubChem CID	439454
	ChEMBL ID	NA

*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:	220.22	ALogp:	-2.0
HBD:	5	HBA:	6
Rotatable Bonds:	2	Lipinski's rule of five:	Accepted
Polar Surface Area:	125.0	Aromatic Rings:	1
Heavy Atoms:	15	QED Weighted:	0.347

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.392	MDCK Permeability:	0.00011788
Pgp-inhibitor:	0.001	Pgp-substrate:	0.796
Human Intestinal Absorption (HIA):	0.862	20% Bioavailability (F20%):	0.27
30% Bioavailability (F30%):	0.932

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.161	Plasma Protein Binding (PPB):	12.25%
Volume Distribution (VD):	0.385	Fu:	89.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.017	CYP1A2-substrate:	0.022
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.065
CYP2C9-inhibitor:	0.009	CYP2C9-substrate:	0.032
CYP2D6-inhibitor:	0.018	CYP2D6-substrate:	0.103
CYP3A4-inhibitor:	0.007	CYP3A4-substrate:	0.056

ADMET: Excretion

Clearance (CL):

1.885

Half-life (T1/2):

0.84

ADMET: Toxicity

hERG Blockers:	0.045	Human Hepatotoxicity (H-HT):	0.244
Drug-inuced Liver Injury (DILI):	0.038	AMES Toxicity:	0.462
Rat Oral Acute Toxicity:	0.004	Maximum Recommended Daily Dose:	0.004
Skin Sensitization:	0.097	Carcinogencity:	0.015
Eye Corrosion:	0.003	Eye Irritation:	0.033
Respiratory Toxicity:	0.027

*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
ENC000661		0.429			D05ZYM		0.733
ENC001062		0.407			D0I8RR		0.509
ENC003068		0.407			D07NSU		0.489
ENC003055		0.393			D0H2RI		0.429
ENC004291		0.377			D0H3KI		0.429
ENC005771		0.367			D02HYK		0.403
ENC000851		0.367			D0S7DV		0.393
ENC005772		0.357			D0H3WI		0.393
ENC003177		0.338			D0G5AG		0.381
ENC000126		0.328			D0Z4EI		0.360

*Note: the compound similarity was calculated by RDKIT.