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	9,11-Octadecadienoic acid
	Molecular Formula	C18H32O2
	IUPAC Name*	(9E,11E)-octadeca-9,11-dienoic acid
	SMILES	CCCCCC/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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9+
	InChIKey	JBYXPOFIGCOSSB-XBLVEGMJSA-N
	Synonyms	Isolinoleic acid; 544-71-8; Conjugated linoleic acid; 9,11-Octadecadienoic acid; 9,11-Linoleic acid; Ricineic acid; Nouracid DE 554; Mangold's acid; (9E,11E)-octadeca-9,11-dienoic acid; OCTADECA-9,11-DIENOIC ACID; Ricinenic acid; delta9,11-Octadecadienoic acid; 9(E),11(E)-Conjugated Linoleic Acid; 9E,11E-octadecadienoic acid; trans,trans-9,11-Octadecadienoicacid; 9-trans,11-trans-Octadecadienoic acid; 9t,11t-CLA; trans-9, trans-11-octadecadienoic acid; K3BO6AJ7F7; 1839-11-8; 9,11-Octadecadienoic acid, (E,E)-; 9,11-Octadecadienoic acid, (9E,11E)-; Conjugated linoleic acid (9Z,11E); C18:2n-7,9; NSC 7886; 9E,11E-CLA; Conjugated Linoleic Acid (9E,11E); Selin CLA; Conjugated (9E,11E)-Linoleic acid; (9E,11E)-9,11-Octadecadienoic acid; (E,E)-isolinoleic acid; 9E, 11E-Linoleic acid; UNII-K3BO6AJ7F7; 9-trans, 11-trans-CLA; Delta9,11-Octadecadienoate; SCHEMBL288695; CLA 80; CHEMBL4529739; (9E,11E)-Octadecadienoic acid; CHEBI:36025; CHEBI:88464; DTXSID60873030; Conjugated linoleic acid(9E,11E); 9(E),11(E)-Octadecadienoic acid; (E,E)-9,11-Octadecadienoic Acid; 9tr,11tr-OCTADECADIENOIC ACID; LMFA01030119; ZINC13949541; AKOS015911855; trans,trans-9,11-octadecadienoic acid; 9-trans,11-trans-conjugated linoleic acid; 250C473; A891827; J-015983; Q27116671; Q27160342; Conjugated (9E,11E)-Linoleic acid, analytical standard
	CAS	1839-11-8
	PubChem CID	5282796
	ChEMBL ID	CHEMBL4529739

*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:	7.1
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:	-4.834	MDCK Permeability:	0.00003320
Pgp-inhibitor:	0.006	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.495
30% Bioavailability (F30%):	0.978

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.038	Plasma Protein Binding (PPB):	98.64%
Volume Distribution (VD):	0.608	Fu:	0.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.345	CYP1A2-substrate:	0.278
CYP2C19-inhibitor:	0.259	CYP2C19-substrate:	0.392
CYP2C9-inhibitor:	0.362	CYP2C9-substrate:	0.997
CYP2D6-inhibitor:	0.095	CYP2D6-substrate:	0.903
CYP3A4-inhibitor:	0.134	CYP3A4-substrate:	0.032

ADMET: Excretion

Clearance (CL):

1.652

Half-life (T1/2):

0.638

ADMET: Toxicity

hERG Blockers:	0.123	Human Hepatotoxicity (H-HT):	0.037
Drug-inuced Liver Injury (DILI):	0.065	AMES Toxicity:	0.01
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.017
Skin Sensitization:	0.938	Carcinogencity:	0.109
Eye Corrosion:	0.924	Eye Irritation:	0.974
Respiratory Toxicity:	0.915

*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		1.000			D0O1PH		0.662
ENC001099		0.831			D0O1TC		0.644
ENC001762		0.800			D0UE9X		0.562
ENC001552		0.781			D0Z5BC		0.500
ENC001555		0.754			D0OR6A		0.468
ENC001535		0.754			D0XN8C		0.450
ENC005221		0.706			D09SRR		0.435
ENC001775		0.701			D07ILQ		0.427
ENC001554		0.700			D05ATI		0.387
ENC001593		0.690			D0I4DQ		0.385

*Note: the compound similarity was calculated by RDKIT.