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	Glycidyl oleate
	Molecular Formula	C21H38O3
	IUPAC Name*	oxiran-2-ylmethyl (Z)-octadec-9-enoate
	SMILES	CCCCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
	InChI	InChI=1S/C21H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h9-10,20H,2-8,11-19H2,1H3/b10-9-
	InChIKey	VWYIWOYBERNXLX-KTKRTIGZSA-N
	Synonyms	Glycidyl oleate; 5431-33-4; Glycidol oleate; 2,3-Epoxypropyl oleate; Oleic acid glycidyl ester; Glycidyl octadecenoate; 2,3-Epoxy-1-propanol oleate; oxiran-2-ylmethyl (Z)-octadec-9-enoate; 2,3-Epoxypropyl ester of oleic acid; Oxiranylmethyl ester of 9-octadecenoic acid; Glycidyl Oleate-13C18; Oxiran-2-ylmethyl oleate; 9-OCTADECENOIC ACID (Z)-, OXIRANYLMETHYL ESTER; CHEMBL230967; CHEBI:82469; NSC-13542; G0I0157S14; NSC 13542; 1426395-63-2; 9-Octadecenoic acid (9Z)-, oxiranylmethyl ester; Oleic acid, 2,3-epoxypropyl ester; EINECS 226-588-0; Glycidylester kyseliny olejove [Czech]; Glycidylester kyseliny olejove; AI3-03518; Oxiranyl methyl ester 9-octadecenoic acid; starbld0005392; Oleic acid-glycidyl ester; (+/-)-oxiran-2-ylmethyl (9Z)-octadec-9-enoate; SCHEMBL471851; GLYCIDYL OLEATE [IARC]; Oleic acid,3-epoxypropyl ester; WLN: T3OTJ B1OV8U9; UNII-G0I0157S14; DTXSID101031637; NSC13542; BDBM50220353; C19426; Q27155965; Oleic acid-glycidyl ester 100 microg/mL in Acetonitrile; 9-OCTADECENOIC ACID (9Z)-, 2-OXIRANYLMETHYL ESTER
	CAS	5431-33-4
	PubChem CID	5354568
	ChEMBL ID	CHEMBL230967

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Glycidol esters	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:	338.5	ALogp:	7.3
HBD:	0	HBA:	3
Rotatable Bonds:	18	Lipinski's rule of five:	Rejected
Polar Surface Area:	38.8	Aromatic Rings:	1
Heavy Atoms:	24	QED Weighted:	0.14

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.859	MDCK Permeability:	0.00003130
Pgp-inhibitor:	0.007	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.007	20% Bioavailability (F20%):	0.971
30% Bioavailability (F30%):	0.982

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.145	Plasma Protein Binding (PPB):	98.11%
Volume Distribution (VD):	1.499	Fu:	1.15%

ADMET: Metabolism

CYP1A2-inhibitor:	0.245	CYP1A2-substrate:	0.239
CYP2C19-inhibitor:	0.326	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.159	CYP2C9-substrate:	0.752
CYP2D6-inhibitor:	0.175	CYP2D6-substrate:	0.244
CYP3A4-inhibitor:	0.633	CYP3A4-substrate:	0.103

ADMET: Excretion

Clearance (CL):

4.256

Half-life (T1/2):

0.723

ADMET: Toxicity

hERG Blockers:	0.447	Human Hepatotoxicity (H-HT):	0.082
Drug-inuced Liver Injury (DILI):	0.047	AMES Toxicity:	0.796
Rat Oral Acute Toxicity:	0.06	Maximum Recommended Daily Dose:	0.037
Skin Sensitization:	0.972	Carcinogencity:	0.346
Eye Corrosion:	0.652	Eye Irritation:	0.946
Respiratory Toxicity:	0.473

*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
ENC001670		0.784			D0O1PH		0.646
ENC001679		0.784			D0O1TC		0.467
ENC001054		0.760			D07ILQ		0.466
ENC001680		0.743			D0OR6A		0.415
ENC001540		0.743			D0Z5SM		0.414
ENC001657		0.743			D0UE9X		0.400
ENC000572		0.743			D05ATI		0.398
ENC001682		0.743			D00MLW		0.378
ENC001688		0.743			D0H2YX		0.369
ENC001643		0.725			D00AOJ		0.360

*Note: the compound similarity was calculated by RDKIT.