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	alpha-Eleostearic acid
	Molecular Formula	C18H30O2
	IUPAC Name*	(9Z,11E,13E)-octadeca-9,11,13-trienoic acid
	SMILES	CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O
	InChI	InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5+,8-7+,10-9-
	InChIKey	CUXYLFPMQMFGPL-WPOADVJFSA-N
	Synonyms	alpha-Eleostearic acid; 506-23-0; cis-eleostearic acid; 9Z,11E,13E-octadecatrienoic acid; (9Z,11E,13E)-octadeca-9,11,13-trienoic acid; 934U1Q8QHG; 9,11,13-Octadecatrienoic acid, (E,Z,E)-; (9Z,11E,13E)-Octadecatrienoic acid; alpha-ELA; (9Z,11E,13E)-9,11,13-Octadecatrienoic acid; cis-9, trans-11, trans-13-octadecatrienoic acid; 9c,11t,13t-CLnA; c9,t11,t13-CLnA; c9,t11,t13-linolenic acid; 9c11t13t-18:3; C18:3n-5,7,9; 9(Z),11(E),13(E)-Octadecatrienoic acid; (9E,11Z,13E)-9,11,13-Octadecatrienoic acid; 9cis,11trans,13trans-octadecatrienoic acid; (Z,E,E)-octadeca-9,11,13-trienoic acid; UNII-934U1Q8QHG; 9-cis,11-trans,13-trans-octadecatrienoic acid; Margarolic acid; elaeostearic acid; alpha-ESA; EINECS 208-029-2; alpha-eleostearinic acid; AI3-22367; 9(E),11(Z),13(E)-Octadecatrienoic acid; SCHEMBL38279; .ALPHA.-ELEOSTEARIC ACID; CHEBI:10275; DTXSID00897457; HMS3650A22; LMFA01030147; ZINC16343340; C08315; cis,trans,trans-octadeca-9,11,13-trienoic acid; octadeca-9-Cis,11-trans,13-trans-trienoic acid; SR-01000946262; 9,11,13-Octadecatrienoic acid, (9Z,11E,13E)-; Q2712733; SR-01000946262-1; CIS,TRANS,TRANS-9,11,13-OCTADECATRIENOIC ACID
	CAS	506-23-0
	PubChem CID	5281115
	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:	278.4	ALogp:	6.4
HBD:	1	HBA:	2
Rotatable Bonds:	13	Lipinski's rule of five:	Rejected
Polar Surface Area:	37.3	Aromatic Rings:	0
Heavy Atoms:	20	QED Weighted:	0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.776	MDCK Permeability:	0.00004230
Pgp-inhibitor:	0.006	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.01	20% Bioavailability (F20%):	0.638
30% Bioavailability (F30%):	0.952

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.034	Plasma Protein Binding (PPB):	98.65%
Volume Distribution (VD):	0.373	Fu:	1.54%

ADMET: Metabolism

CYP1A2-inhibitor:	0.475	CYP1A2-substrate:	0.233
CYP2C19-inhibitor:	0.278	CYP2C19-substrate:	0.638
CYP2C9-inhibitor:	0.354	CYP2C9-substrate:	0.994
CYP2D6-inhibitor:	0.481	CYP2D6-substrate:	0.892
CYP3A4-inhibitor:	0.32	CYP3A4-substrate:	0.06

ADMET: Excretion

Clearance (CL):

2.216

Half-life (T1/2):

0.619

ADMET: Toxicity

hERG Blockers:	0.105	Human Hepatotoxicity (H-HT):	0.623
Drug-inuced Liver Injury (DILI):	0.061	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.048	Maximum Recommended Daily Dose:	0.502
Skin Sensitization:	0.934	Carcinogencity:	0.215
Eye Corrosion:	0.839	Eye Irritation:	0.964
Respiratory Toxicity:	0.948

*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
ENC001544		0.781			D0O1TC		0.600
ENC001595		0.781			D0UE9X		0.562
ENC001594		0.781			D0O1PH		0.519
ENC001554		0.729			D0Z5BC		0.476
ENC001099		0.636			D0XN8C		0.398
ENC001589		0.636			D0OR6A		0.394
ENC001584		0.629			D09SRR		0.389
ENC001535		0.629			D0E4WR		0.373
ENC001762		0.625			D0I4DQ		0.370
ENC005221		0.611			D06FEA		0.340

*Note: the compound similarity was calculated by RDKIT.