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	Methyl linolelaidate
	Molecular Formula	C19H34O2
	IUPAC Name*	methyl (9E,12E)-octadeca-9,12-dienoate
	SMILES	CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC
	InChI	InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+
	InChIKey	WTTJVINHCBCLGX-ZDVGBALWSA-N
	Synonyms	Methyl linolelaidate; 2566-97-4; Methyl trans,trans-9,12-octadecadienoate; Methyl (9E,12E)-octadeca-9,12-dienoate; Linolelaidic acid, methyl ester; (9E,12E)-Methyl octadeca-9,12-dienoate; 2462-85-3; Methyl octadeca-9,12-dienoate; Linolelaidic acid-methyl ester; 9,12-Octadecadienoic acid, methyl ester, (E,E)-; JRB7ACQ5NW; Linoelaidic acid methyl ester; 9,12-Octadecadienoic acid, methyl ester, (9E,12E)-; (9E,12E)-9,12-Octadecadienoic acid methyl ester; TRANS-9,TRANS-12-OCTADECADIENOIC ACID METHYL ESTER; UNII-JRB7ACQ5NW; Linolelaidic acid methyl ester; UNII-11J6A3P924; 9,12-Octadecadienoic acid, methyl ester; EINECS 219-560-4; EINECS 219-901-7; methyl (9E,12Z)-octadeca-9,12-dienoate; MFCD00069997; AI3-36451; Linolelaidic Methyl Ester; 9,12-OCTADECADIENOIC ACID (Z,Z)-, METHYL ESTER, HYDROPEROXIDE; SCHEMBL813264; SCHEMBL813266; QSPL 074; SCHEMBL17191668; DTXSID90880893; 9,12-octadecadienoic acid methyl; CHEBI:143581; CAA56697; TRANS,TRANS-METHYL LINOLEATE; ZINC3875777; 9,12-Octadecadienoic acid (9Z,12Z)-, methyl ester, hydroperoxide; STL477115; AKOS015902997; 11J6A3P924; Methyl (E, E)-9,12-octadecadienoate; Methyl trans, trans-9,12-octadienoate; 9,12-Octadecadienoicacid, methyl ester; Methyl linolelaidate, analytical standard; 11068-03-4; METHYL (9E,12E)-OCTADECADIENOATE; Methyl 9-trans-12-trans-octadecadienoate; (9E,12E)-Methyloctadeca-9,12-dienoate; Methyl (9E,12E)-9,12-octadecadienoate; M2307; Methyl (9E,12E)-9,12-octadecadienoate #; Methyl linolelaidate, >=99% (GC), liquid; trans-9,12-Octadecadienoic acid methyl ester; (-)-trans-1,2-CyclohexanedicarboxylicAnhydride; T72179; trans-9,12-Octadecadienoic acid, methyl ester; 9,2-Octadecadienoic acid, methyl ester, (E,E)-; A902172; METHYL OCTADECA-TRANS-9-TRANS-12-DIENOATE; (9Z,12E)-9,12-Octadecadienoic acid methyl ester; J-016098; trans,trans-9,12-Octadecadienoic Acid Methyl Ester; trans,trans-octadeca-9,12-dienoic acid methyl ester; Q27281652
	CAS	2566-97-4
	PubChem CID	5362793
	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:	294.5	ALogp:	6.9
HBD:	0	HBA:	2
Rotatable Bonds:	15	Lipinski's rule of five:	Rejected
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	21	QED Weighted:	0.222

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.796	MDCK Permeability:	0.00003170
Pgp-inhibitor:	0.02	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.043	20% Bioavailability (F20%):	0.895
30% Bioavailability (F30%):	0.988

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.146	Plasma Protein Binding (PPB):	99.87%
Volume Distribution (VD):	3.059	Fu:	0.86%

ADMET: Metabolism

CYP1A2-inhibitor:	0.814	CYP1A2-substrate:	0.231
CYP2C19-inhibitor:	0.558	CYP2C19-substrate:	0.064
CYP2C9-inhibitor:	0.487	CYP2C9-substrate:	0.974
CYP2D6-inhibitor:	0.628	CYP2D6-substrate:	0.418
CYP3A4-inhibitor:	0.741	CYP3A4-substrate:	0.075

ADMET: Excretion

Clearance (CL):

3.484

Half-life (T1/2):

0.79

ADMET: Toxicity

hERG Blockers:	0.174	Human Hepatotoxicity (H-HT):	0.278
Drug-inuced Liver Injury (DILI):	0.031	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.008	Maximum Recommended Daily Dose:	0.83
Skin Sensitization:	0.966	Carcinogencity:	0.062
Eye Corrosion:	0.918	Eye Irritation:	0.951
Respiratory Toxicity:	0.72

*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
ENC001605		1.000			D0O1TC		0.685
ENC001714		0.909			D0UE9X		0.603
ENC001645		0.850			D0OR6A		0.602
ENC001435		0.839			D0O1PH		0.537
ENC001583		0.836			D0H2YX		0.388
ENC001535		0.800			D09ANG		0.381
ENC001920		0.800			D0G2MW		0.372
ENC002254		0.791			D07ILQ		0.364
ENC001845		0.767			D09SRR		0.364
ENC001661		0.765			D05ATI		0.354

*Note: the compound similarity was calculated by RDKIT.