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	Ethyl sorbate
	Molecular Formula	C8H12O2
	IUPAC Name*	ethyl (2E,4E)-hexa-2,4-dienoate
	SMILES	CCOC(=O)/C=C/C=C/C
	InChI	InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
	InChIKey	OZZYKXXGCOLLLO-TWTPFVCWSA-N
	Synonyms	ETHYL SORBATE; 2396-84-1; Ethyl 2,4-hexadienoate; Ethyl hexa-2,4-dienoate; Sorbic acid, ethyl ester; 2,4-Hexadienoic acid, ethyl ester; ethyl (2E,4E)-hexa-2,4-dienoate; 2,4-Hexadienoic acid, ethyl ester, (2E,4E)-; FEMA No. 2459; Sorbic Acid Ethyl Ester; Ethyl (E,E)-2,4-hexadienoate; Hexa-2,4-dienoic acid ethyl ester; HSR16USG4D; Ethyl (2E,4E)-2,4-hexadienoate; Ethyl trans,trans-2,4-hexadienoate; NSC-8874; (2E,4E)-ethyl hexa-2,4-dienoate; 2,4-Hexadienoic acid, ethyl ester, (E,E)-); ethylsorbate; NSC 8874; Ethyl 2,4-hexadienoate, (E,E)-; EINECS 219-258-2; UNII-HSR16USG4D; AI3-11732; MFCD00009296; 2,4-Hexadienoic acid, ethyl ester, (E,E)-; Ethyl sorbate, 98%; ETHYL SORBATE [FHFI]; SCHEMBL345935; CHEMBL398921; Ethyl sorbate, >=97%, FG; (E,E)-Ethyl 2,4-hexadienoate; CHEBI:72819; FEMA 2459; OZZYKXXGCOLLLO-TWTPFVCWSA-; DTXSID80883712; NSC8874; CAA39684; ZINC1648290; LMFA07010882; AKOS015915299; CS-W014374; (4E)-2,4-Hexadienoic acid ethyl ester; Ethyl ester(E,E)-2,4-Hexadienoic acid; AS-56445; LS-13455; 2,4-Hexadienoic acid, ethyl ester (9CI); Ethyl ester(2E,4E)-2,4-Hexadienoic acid; S0055; trans,trans-hexa-2,4-dienoic acid ethyl ester; (E,E)-2,4-HEXADIENOIC ACID ETHYL ESTER; A817011; W-107365; 2,4-Hexadienoic acid, ethyl ester, (E,E)- (9CI); Ethyl 2,4-dimethyl-2,4-hexadienoate, not E,E, # 1; Q27140166
	CAS	2396-84-1
	PubChem CID	1550470
	ChEMBL ID	CHEMBL398921

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Lipids and lipid-like mol Class: Fatty Acyls Subclass: Fatty acid esters Direct Parent: Fatty acid esters	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:	140.18	ALogp:	1.9
HBD:	0	HBA:	2
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	10	QED Weighted:	0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.289	MDCK Permeability:	0.00002870
Pgp-inhibitor:	0.001	Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.003	20% Bioavailability (F20%):	0.863
30% Bioavailability (F30%):	0.959

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.994	Plasma Protein Binding (PPB):	75.79%
Volume Distribution (VD):	1.015	Fu:	27.12%

ADMET: Metabolism

CYP1A2-inhibitor:	0.864	CYP1A2-substrate:	0.816
CYP2C19-inhibitor:	0.297	CYP2C19-substrate:	0.88
CYP2C9-inhibitor:	0.075	CYP2C9-substrate:	0.598
CYP2D6-inhibitor:	0.02	CYP2D6-substrate:	0.792
CYP3A4-inhibitor:	0.02	CYP3A4-substrate:	0.328

ADMET: Excretion

Clearance (CL):

8.402

Half-life (T1/2):

0.768

ADMET: Toxicity

hERG Blockers:	0.04	Human Hepatotoxicity (H-HT):	0.335
Drug-inuced Liver Injury (DILI):	0.032	AMES Toxicity:	0.317
Rat Oral Acute Toxicity:	0.942	Maximum Recommended Daily Dose:	0.859
Skin Sensitization:	0.962	Carcinogencity:	0.678
Eye Corrosion:	0.865	Eye Irritation:	0.935
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
ENC000415		0.655			D0B1IP		0.244
ENC001733		0.543			D0A7MY		0.233
ENC001698		0.459			D02CKX		0.229
ENC002842		0.404			D0T3NY		0.214
ENC001725		0.400			D0ZK8H		0.205
ENC000312		0.355			D0Q8ZX		0.200
ENC001421		0.353			D0J5DC		0.186
ENC001556		0.351			D0G2MW		0.185
ENC002687		0.329			D03ZFG		0.183
ENC001578		0.327			D0Q9HF		0.182

*Note: the compound similarity was calculated by RDKIT.