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	Linoelaidic acid
	Molecular Formula	C18H32O2
	IUPAC Name*	(9E,12E)-octadeca-9,12-dienoic acid
	SMILES	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O
	InChI	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
	InChIKey	OYHQOLUKZRVURQ-AVQMFFATSA-N
	Synonyms	Linoelaidic acid; 506-21-8; (9E,12E)-octadeca-9,12-dienoic acid; LINOLELAIDIC ACID; 9E,12E-octadecadienoic acid; 9,12-Octadecadienoic acid; Linelaidic acid; 9,12-Octadecadienoic acid, (9E,12E)-; trans-9,trans-12-Linoleic acid; trans-9,trans-12-Octadecadienoic acid; (9E,12E)-9,12-Octadecadienoic acid; octadeca-9,12-dienoic acid; Linolsaure; 7552P0K6PN; LINOELAIDICACID; 9E,12E-octadecadienoate; SCHEMBL120856; 18:2, n-6,9 all-trans; C18:2, n-6,9 all-trans; SCHEMBL18133791; CHEBI:75108; CHEBI:92157; TRANS,TRANS-LINOLEIC ACID; DTXSID50897508; HMS3649F11; ZINC3802188; (9E,12E)-9,12-Octadecadienoate; BBL027461; LMFA01030123; STK801960; Linolelaidic acid, analytical standard; AKOS015892939; trans,trans-9,12-Octadecadienoic Acid; (9E,12E)-octadeca-9,12-dienoicacid; NCGC00344326-02; TRANS-9-TRANS-12-LINOLEIC ACID; LS-14679; VS-08542; Linolelaidic acid 10 microg/mL in Methanol; D75304; EN300-378340; TRANS-.DELTA.9,12-OCTADECADIENOIC ACID; EN300-6497943; L001067; SR-01000946651; Q2823277; SR-01000946651-1; W-203254
	CAS	506-21-8
	PubChem CID	5282457
	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:	280.4	ALogp:	6.8
HBD:	1	HBA:	2
Rotatable Bonds:	14	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	20	QED Weighted:	0.314

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.108	MDCK Permeability:	0.00003720
Pgp-inhibitor:	0.002	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.041	20% Bioavailability (F20%):	0.97
30% Bioavailability (F30%):	0.846

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.012	Plasma Protein Binding (PPB):	100.21%
Volume Distribution (VD):	0.463	Fu:	0.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.243	CYP1A2-substrate:	0.185
CYP2C19-inhibitor:	0.12	CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.369	CYP2C9-substrate:	0.994
CYP2D6-inhibitor:	0.078	CYP2D6-substrate:	0.383
CYP3A4-inhibitor:	0.081	CYP3A4-substrate:	0.021

ADMET: Excretion

Clearance (CL):

2.208

Half-life (T1/2):

0.858

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.189
Drug-inuced Liver Injury (DILI):	0.01	AMES Toxicity:	0.002
Rat Oral Acute Toxicity:	0.01	Maximum Recommended Daily Dose:	0.469
Skin Sensitization:	0.947	Carcinogencity:	0.053
Eye Corrosion:	0.962	Eye Irritation:	0.97
Respiratory Toxicity:	0.675

*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
ENC001535		1.000			D0O1TC		0.846
ENC001920		0.839			D0UE9X		0.754
ENC001099		0.831			D0O1PH		0.662
ENC001605		0.800			D0OR6A		0.605
ENC001583		0.765			D0Z5BC		0.476
ENC001554		0.759			D09SRR		0.451
ENC001544		0.754			D0XN8C		0.450
ENC001555		0.754			D07ILQ		0.393
ENC001714		0.732			D0I4DQ		0.385
ENC001715		0.707			D0E4WR		0.373

*Note: the compound similarity was calculated by RDKIT.