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	Bovinic acid
	Molecular Formula	C18H32O2
	IUPAC Name*	(9Z,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-GOJKSUSPSA-N
	Synonyms	Bovinic acid; Rumenic acid; 2540-56-9; (9Z,11E)-octadeca-9,11-dienoic acid; 9,11-Octadecadienoic acid, (9Z,11E)-; cis-9, trans-11 CLA; 9Z,11E-octadecadienoic acid; (9Z,11E)-Octadecadienoic acid; 9-cis,11-trans-octadecadienoic acid; cis-9,trans-11-Octadecadienoic acid; cis-9, trans-11-octadecadienoic acid; Conjugated linoleic acid, (9Z,11E)-; 9(Z),11(E)-Conjugated Linoleic Acid; 46JZW3MR59; cis-9,trans-11 conjugated linoleic acid; cis-9, trans-11 conjugated linoleic acid; c9t11CLA; 13-oxo-9(z),11(e)-octadecadienoic acid; (9Z,11E)-Octadecadienoate; C18:2n-7,9; Conjugated linoleic acid; 9E,11E-octadecadienoic acid; UNII-46JZW3MR59; NSC-7886; Conjugated Linoleic Acid (9E,11E); Conjugated linoleic acid (9Z,11E); 9,11-cis,trans-octadecanoic acid; 9(Z),11(E)-octadecadienoic acid; starbld0000695; cis-9, trans-11-conjugated linoleic acid; CLA1; cis-9,trans-11-CLA; 9Z,11E-octadecadienoate; 9Z, 11E-Linoleic acid; Rumenic Acid (~80%); c9,t11-CLA; 9-cis-11-trans-linoleic acid; 9Z,11E-CLA; SCHEMBL1270204; C18:2, n-7,9 trans,cis; CHEMBL4303722; DTXSID1041003; CHEBI:32798; cis-9, trans-11-octadecadienoate; HMS3649F03; ZINC8219019; (9Z,11E)-Conjugated linoleic acid; (Z,E)-octadeca-9,11-dienoic acid; cis-9,trans-11 Octadecadienoic acid; Conjugated (9Z,11E)-Linoleic acid; LMFA01030118; 9C,11TR-OCTADECADIENOIC ACID; cis,trans-octadeca-9,11-dienoic acid; (9Z,11E)-9,11-octadecadienoic acid; cis-9,trans-11-conjugated-linoleic-acid; HY-113162; CS-0062319; C04056; Q284757; SR-01000946648; SR-01000946648-1; BRD-K80025777-001-01-4; C503589000; Conjugated (9Z,11E)-Linoleic acid, analytical standard
	CAS	2540-56-9
	PubChem CID	5280644
	ChEMBL ID	CHEMBL4303722

*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:	-4.853	MDCK Permeability:	0.00003270
Pgp-inhibitor:	0.007	Pgp-substrate:	0
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.527
30% Bioavailability (F30%):	0.955

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.039	Plasma Protein Binding (PPB):	99.24%
Volume Distribution (VD):	0.528	Fu:	1.06%

ADMET: Metabolism

CYP1A2-inhibitor:	0.368	CYP1A2-substrate:	0.199
CYP2C19-inhibitor:	0.23	CYP2C19-substrate:	0.472
CYP2C9-inhibitor:	0.331	CYP2C9-substrate:	0.989
CYP2D6-inhibitor:	0.086	CYP2D6-substrate:	0.335
CYP3A4-inhibitor:	0.237	CYP3A4-substrate:	0.046

ADMET: Excretion

Clearance (CL):

2.583

Half-life (T1/2):

0.673

ADMET: Toxicity

hERG Blockers:	0.063	Human Hepatotoxicity (H-HT):	0.446
Drug-inuced Liver Injury (DILI):	0.049	AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.033	Maximum Recommended Daily Dose:	0.28
Skin Sensitization:	0.932	Carcinogencity:	0.165
Eye Corrosion:	0.874	Eye Irritation:	0.963
Respiratory Toxicity:	0.949

*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
ENC001594		1.000			D0O1PH		0.662
ENC001595		1.000			D0O1TC		0.644
ENC001099		0.831			D0UE9X		0.562
ENC001589		0.831			D0Z5BC		0.500
ENC001762		0.800			D0OR6A		0.468
ENC001552		0.781			D0XN8C		0.450
ENC001419		0.754			D09SRR		0.435
ENC001535		0.754			D07ILQ		0.427
ENC001555		0.754			D05ATI		0.387
ENC001584		0.754			D0I4DQ		0.385

*Note: the compound similarity was calculated by RDKIT.