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	1,2-Dilinoleoylglycerol
	Molecular Formula	C39H68O5
	IUPAC Name*	[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
	SMILES	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
	InChI	InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
	InChIKey	MQGBAQLIFKSMEM-MAZCIEHSSA-N
	Synonyms	1,2-Dilinoleoylglycerol; Glyceryl dilinoleate; 30606-27-0; 2442-62-8; glyceryl 1,2-dilinoleate; GF64S3WTPE; (9Z,12Z)-Octadeca-9,12-dienoic acid, diester with glycerol; UNII-GF64S3WTPE; dilinolein; EINECS 219-476-8; EINECS 250-259-0; Glycerol 1,2-dilinolate; DILINOLEIN (9c,12c); LINOLEIN, 1,2-DI-; SCHEMBL3181278; CHEBI:183969; DTXSID701021208; (+/-)-1,2-DILINOLEIN; [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate; J-015522; Q27279076; 9,12-Octadecadienoic acid, diester with 1,2,3-propanetriol; 1-(Hydroxymethyl)ethane-1,2-diyl bis((9Z,12Z)-octadeca-9,12-dienoate); 9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 1-(HYDROXYMETHYL)-1,2-ETHANEDIYL ESTER; 9,12-OCTADECADIENOIC ACID (Z,Z)-, 1-(HYDROXYMETHYL)-1,2-ETHANEDIYL ESTER; 9,12-OCTADECADIENOIC ACID (9Z,12Z)-, 1,1'-(1-(HYDROXYMETHYL)-1,2-ETHANEDIYL) ESTER
	CAS	2442-62-8
	PubChem CID	6438297
	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:	617.0	ALogp:	13.0
HBD:	1	HBA:	5
Rotatable Bonds:	34	Lipinski's rule of five:	Rejected
Polar Surface Area:	72.8	Aromatic Rings:	0
Heavy Atoms:	44	QED Weighted:	0.037

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.105	MDCK Permeability:	0.00007090
Pgp-inhibitor:	0	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.266	20% Bioavailability (F20%):	1
30% Bioavailability (F30%):	1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.005	Plasma Protein Binding (PPB):	101.37%
Volume Distribution (VD):	3.071	Fu:	0.58%

ADMET: Metabolism

CYP1A2-inhibitor:	0.046	CYP1A2-substrate:	0.179
CYP2C19-inhibitor:	0.1	CYP2C19-substrate:	0.042
CYP2C9-inhibitor:	0.072	CYP2C9-substrate:	0.978
CYP2D6-inhibitor:	0.77	CYP2D6-substrate:	0.901
CYP3A4-inhibitor:	0.794	CYP3A4-substrate:	0.087

ADMET: Excretion

Clearance (CL):

3.713

Half-life (T1/2):

0.94

ADMET: Toxicity

hERG Blockers:	0.315	Human Hepatotoxicity (H-HT):	0.234
Drug-inuced Liver Injury (DILI):	0.017	AMES Toxicity:	0.403
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.233
Skin Sensitization:	0.984	Carcinogencity:	0.111
Eye Corrosion:	0.003	Eye Irritation:	0.019
Respiratory Toxicity:	0.509

*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
ENC001766		0.550			D0O1TC		0.450
ENC003072		0.532			D00MLW		0.445
ENC00491113		0.509			D0Z1QC		0.414
ENC001628		0.500			D0O1PH		0.409
ENC001715		0.500			D0UE9X		0.405
ENC001845		0.496			D0OR6A		0.351
ENC001700		0.489			D0G7WY		0.350
ENC001678		0.474			D0G2MW		0.342
ENC001643		0.474			D00AOJ		0.329
ENC001711		0.473			D0PS6X		0.328

*Note: the compound similarity was calculated by RDKIT.