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-Linoleoylglycerol
	Molecular Formula	C21H38O4
	IUPAC Name*	1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
	SMILES	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
	InChI	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
	InChIKey	IEPGNWMPIFDNSD-HZJYTTRNSA-N
	Synonyms	2-Linoleoylglycerol; 3443-82-1; 2-Monolinolein; 2-Linoleoyl-rac-glycerol; Glyceryl 2-linoleate; Linolein, 2-mono-; 2-Monolinoleoylglycerol; beta-Monolinolein; 2-linoleoyl-glycerol; 2-Linoleoyl Glycerol; 1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate; 2-Glyceryl 9,12-octadecadienoate; .beta.-Monolinolein; 7OVH75512R; 9,12-Octadecadienoic acid (Z,Z)-, 2-hydroxy-1-(hydroxymethyl)ethyl ester; 9,12-Octadecadienoic acid (9Z,12Z)-, 2-hydroxy-1-(hydroxymethyl)ethyl ester; 9,12-Octadecadienoic acid (9Z,12Z)-, 2-hydroxy-1-(hydroxymethyl)ethylester; UNII-7OVH75512R; 2- glyceryl ester; SCHEMBL145068; 2-LG; ACon1_002339; CHEBI:75457; DTXSID301016998; HMS3649E03; ZINC13540278; (9Z,12Z)-9,12-Octadecadienoic Acid 2-Hydroxy-1-(hydroxymethyl)ethyl Ester; 2-(9Z,12Z-octadecadienoyl)-glycerol; MAG(0:0/18:2n6); MAG(0:0/18:2w6); MG(0:0/18:2n6); MG(0:0/18:2w6); NCGC00169939-01; 2-(9Z,12Z-octadecadienoyl)-rac-glycerol; MAG(0:0/18:2); MG(0:0/18:2); SR-01000946563; J-019604; SR-01000946563-1; BRD-K90410933-001-01-7; MG (0:0/18:2(n-6)/0:0); Q27145325; MG(0:0/18:2(9Z,12Z)/0:0); 2-Hydroxy-1-(hydroxymethyl)ethyl (9Z,12Z)-9,12-octadecadienoate #; VL7
	CAS	3443-82-1
	PubChem CID	5365676
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Lineolic acids and deriva Direct Parent: Lineolic acids and deriva	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:	354.5	ALogp:	5.6
HBD:	2	HBA:	4
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	66.8	Aromatic Rings:	0
Heavy Atoms:	25	QED Weighted:	0.216

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.123	MDCK Permeability:	0.00011380
Pgp-inhibitor:	0.001	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.03	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.235	Plasma Protein Binding (PPB):	95.19%
Volume Distribution (VD):	0.895	Fu:	2.37%

ADMET: Metabolism

CYP1A2-inhibitor:	0.178	CYP1A2-substrate:	0.32
CYP2C19-inhibitor:	0.104	CYP2C19-substrate:	0.056
CYP2C9-inhibitor:	0.289	CYP2C9-substrate:	0.496
CYP2D6-inhibitor:	0.059	CYP2D6-substrate:	0.151
CYP3A4-inhibitor:	0.729	CYP3A4-substrate:	0.158

ADMET: Excretion

Clearance (CL):

6.807

Half-life (T1/2):

0.967

ADMET: Toxicity

hERG Blockers:	0.096	Human Hepatotoxicity (H-HT):	0.153
Drug-inuced Liver Injury (DILI):	0.025	AMES Toxicity:	0.132
Rat Oral Acute Toxicity:	0.014	Maximum Recommended Daily Dose:	0.024
Skin Sensitization:	0.947	Carcinogencity:	0.477
Eye Corrosion:	0.004	Eye Irritation:	0.108
Respiratory Toxicity:	0.309

*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		0.797			D0O1TC		0.614
ENC001605		0.724			D0O1PH		0.557
ENC001660		0.724			D0UE9X		0.542
ENC001583		0.718			D0OR6A		0.535
ENC001711		0.713			D0H2YX		0.400
ENC001714		0.713			D07ILQ		0.379
ENC001535		0.707			D00MLW		0.372
ENC001584		0.707			D09SRR		0.352
ENC001845		0.687			D0XN8C		0.340
ENC001920		0.684			D0Z5BC		0.321

*Note: the compound similarity was calculated by RDKIT.