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	2-Palmitoylglycerol
	Molecular Formula	C19H38O4
	IUPAC Name*	1,3-dihydroxypropan-2-yl hexadecanoate
	SMILES	CCCCCCCCCCCCCCCC(=O)OC(CO)CO
	InChI	InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3
	InChIKey	BBNYCLAREVXOSG-UHFFFAOYSA-N
	Synonyms	2-Palmitoylglycerol; 2-Monopalmitin; 23470-00-0; 2-Monopalmitoylglycerol; 1,3-dihydroxypropan-2-yl palmitate; 2-palmitoyl-glycerol; 2-Hexadecanoyl glycerol; 1,3-dihydroxypropan-2-yl hexadecanoate; Glycerol, 2-palmitate; Palmitin, 2-mono; 2-Monopalmitoyl-sn-glycerol; Glyceryl 2-palmitate; Palmitin, 2-mono-; Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester; .beta.-Monopalmitin; 2-hexadecanoyl-sn-glycerol; CHEBI:75455; MG(0:0/16:0/0:0); 21I29V2935; beta-Monopalmitin; 2-Palm-Gl; 2-Monohexadecanoylglycerol; UNII-21I29V2935; 2-hexadecanoylglycerol; 2-O-palmitoylglycerol; Glycerol 2-hexadecanoate; Glycerol .beta.-palmitate; 2-hexadecanoyl-rac-glycerol; SCHEMBL133614; QSPL 170; GLYCERYL 2-HEXADECANOATE; CHEMBL1317070; 2-Palmitoylmonoglycerol (2-PG); DTXSID30178024; Hexadecanoic Acid 2-Hydroxy-1-(hydroxymethyl)ethyl Ester; 1,3-dihydroxypropan-2-ylpalmitate; BDBM197166; Palmitic acid .beta.-monoglyceride; ZINC8022579; LMGL01010025; AKOS015951327; CS-W014504; HY-W013788; 2-Palmitoylglycerol, analytical standard; NCGC00092337-01; MAG(0:0/16:0); 2-Hydroxy-1-(hydroxymethyl)ethyl palmitate; FT-0673488; MG(0:0/16:0); P-1120; J-015121; MG (0:0/16:0/0:0); Q27145323; 2-Hydroxy-1-(hydroxymethyl)ethyl hexadecanoic acid ester; Hexadecanoic acid,2-hydroxy-1-(hydroxymethyl)ethyl ester; VLP
	CAS	23470-00-0
	PubChem CID	123409
	ChEMBL ID	CHEMBL1317070

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Glycerolipids Subclass: Monoradylglycerols Direct Parent: 2-monoacylglycerols	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:	330.5	ALogp:	6.1
HBD:	2	HBA:	4
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	66.8	Aromatic Rings:	0
Heavy Atoms:	23	QED Weighted:	0.294

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.752	MDCK Permeability:	0.00003650
Pgp-inhibitor:	0.011	Pgp-substrate:	0.371
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.178
30% Bioavailability (F30%):	0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.058	Plasma Protein Binding (PPB):	95.95%
Volume Distribution (VD):	0.803	Fu:	2.33%

ADMET: Metabolism

CYP1A2-inhibitor:	0.234	CYP1A2-substrate:	0.164
CYP2C19-inhibitor:	0.138	CYP2C19-substrate:	0.051
CYP2C9-inhibitor:	0.295	CYP2C9-substrate:	0.438
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.03
CYP3A4-inhibitor:	0.274	CYP3A4-substrate:	0.082

ADMET: Excretion

Clearance (CL):

6.212

Half-life (T1/2):

0.768

ADMET: Toxicity

hERG Blockers:	0.097	Human Hepatotoxicity (H-HT):	0.024
Drug-inuced Liver Injury (DILI):	0.053	AMES Toxicity:	0.008
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.008
Skin Sensitization:	0.923	Carcinogencity:	0.072
Eye Corrosion:	0.011	Eye Irritation:	0.71
Respiratory Toxicity:	0.153

*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
ENC001628		0.766			D07ILQ		0.667
ENC000484		0.757			D0O1PH		0.523
ENC000316		0.722			D00AOJ		0.517
ENC000271		0.700			D0Z5SM		0.506
ENC000419		0.694			D00FGR		0.474
ENC000496		0.694			D00MLW		0.447
ENC000575		0.689			D05ATI		0.436
ENC000280		0.689			D00STJ		0.398
ENC000050		0.681			D0T9TJ		0.393
ENC000356		0.676			D0P1RL		0.374

*Note: the compound similarity was calculated by RDKIT.