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-Monoolein
	Molecular Formula	C21H40O4
	IUPAC Name*	1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate
	SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
	InChI	InChI=1S/C21H40O4/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/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
	InChIKey	UPWGQKDVAURUGE-KTKRTIGZSA-N
	Synonyms	2-Monoolein; 2-Oleoylglycerol; 3443-84-3; 2-Monooleoylglycerol; 2-oleoyl glycerol; 2-oleoyl-glycerol; 2-Glyceryl monooleate; 1,3-dihydroxypropan-2-yl oleate; Glyceryl 2-oleate; Glycerol 2-monooleate; sn-2-monoolein; .beta.-Monoolein; UNII-9A2389K694; 1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate; 1,3-dihydroxypropan-2-yl (9Z)-octadec-9-enoate; 2-mono-C18:1; MG(0:0/18:1(9Z)/0:0); CHEBI:73990; 2-(9Z-octadecenoyl)-sn-glycerol; 9A2389K694; Olein, 2-mono-; 2-OG; 2-oleyl glycerol ether; 2-Oleoyl glycerol ether; 2-oleoylglycerol (2OG); DSSTox_CID_7875; 2-Oleoyl Glycerol-[d5]; .beta.-Glyceryl monooloeate; DSSTox_RID_78598; DSSTox_GSID_27875; SCHEMBL16172; 2-(9Z)-octadecenoylglycerol; 2-Oleoylmonoglycerol (2-OG); 2-(9Z-octadecenoyl)-glycerol; GTPL5112; 1,3-dihydroxypropan-2-yloleate; CHEMBL3182200; DTXSID8058661; 2-Oleoyl Glycerol (80per cent); 2-(9Z-octadecenoyl)-rac-glycerol; BDBM197165; 2-Oleoylglycerol, >=94% (TLC); Tox21_303545; 9-Octadecenoic acid (Z)-, 2-hydroxy-1-(hydroxymethyl)ethyl ester; LMGL01010024; ZINC32840817; MAG(0:0/18:1n9); MAG(0:0/18:1w9); CS-W011837; HY-W011121; MG(0:0/18:1n9); MG(0:0/18:1w9); NCGC00257408-01; AS-77989; CAS-25496-72-4; Q2813830; 2-Hydroxy-1-(hydroxymethyl)ethyl (9Z)-9-octadecenoate; 9-OCTADECENOIC ACID (9Z)-, 2-HYDROXY-1-(HYDROXYMETHYL)ETHYL ESTER; 2OG; YOG
	CAS	3443-84-3
	PubChem CID	5319879
	ChEMBL ID	CHEMBL3182200

*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:	356.5	ALogp:	6.3
HBD:	2	HBA:	4
Rotatable Bonds:	19	Lipinski's rule of five:	Rejected
Polar Surface Area:	66.8	Aromatic Rings:	0
Heavy Atoms:	25	QED Weighted:	0.199

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.911	MDCK Permeability:	0.00005750
Pgp-inhibitor:	0.001	Pgp-substrate:	0.004
Human Intestinal Absorption (HIA):	0.012	20% Bioavailability (F20%):	0.98
30% Bioavailability (F30%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.046	Plasma Protein Binding (PPB):	96.48%
Volume Distribution (VD):	0.832	Fu:	1.67%

ADMET: Metabolism

CYP1A2-inhibitor:	0.201	CYP1A2-substrate:	0.208
CYP2C19-inhibitor:	0.133	CYP2C19-substrate:	0.052
CYP2C9-inhibitor:	0.303	CYP2C9-substrate:	0.544
CYP2D6-inhibitor:	0.017	CYP2D6-substrate:	0.055
CYP3A4-inhibitor:	0.536	CYP3A4-substrate:	0.1

ADMET: Excretion

Clearance (CL):

6.543

Half-life (T1/2):

0.934

ADMET: Toxicity

hERG Blockers:	0.126	Human Hepatotoxicity (H-HT):	0.043
Drug-inuced Liver Injury (DILI):	0.027	AMES Toxicity:	0.026
Rat Oral Acute Toxicity:	0.018	Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.94	Carcinogencity:	0.107
Eye Corrosion:	0.005	Eye Irritation:	0.297
Respiratory Toxicity:	0.119

*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
ENC001715		0.797			D0O1PH		0.713
ENC001700		0.775			D07ILQ		0.506
ENC000873		0.766			D0O1TC		0.473
ENC001643		0.728			D00MLW		0.422
ENC001680		0.724			D0OR6A		0.421
ENC001682		0.724			D0UE9X		0.407
ENC000572		0.724			D0Z5SM		0.404
ENC001688		0.724			D0H2YX		0.400
ENC001540		0.724			D00AOJ		0.394
ENC001657		0.724			D05ATI		0.388

*Note: the compound similarity was calculated by RDKIT.