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 tiglate
	Molecular Formula	C7H12O2
	IUPAC Name*	ethyl (E)-2-methylbut-2-enoate
	SMILES	CCOC(=O)/C(=C/C)/C
	InChI	InChI=1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
	InChIKey	OAPHLAAOJMTMLY-GQCTYLIASA-N
	Synonyms	Ethyl tiglate; 5837-78-5; Ethyl 2-methylcrotonate; Tiglic acid, ethyl ester; ethyl (E)-2-methylbut-2-enoate; Ethyl trans-2-methyl-2-butenoate; Ethyl alpha-methylcrotonate; (E)-2-Methyl-2-butenoic acid ethyl ester; 2-Butenoic acid, 2-methyl-, ethyl ester, (2E)-; Ethyl (E)-2-methylcrotonate; Ethyl trans-2-methylcrotonate; FEMA No. 2460; Tiglic acid ethyl ester; Ethyl 2-methylbut-2-enoate; Ethyl (E)-2-methyl-2-butenoate; ETHYLTIGLATE; 2-Butenoic acid, 2-methyl-, ethyl ester, (E)-; 2-Butenoic acid, 2-methyl-, ethyl ester; (E)-ethyl 2-methylbut-2-enoate; Crotonic acid, 2-methyl-, ethyl ester, (E)-; CHEBI:4892; 0MQ7E9082G; ethyl (2E)-2-methylbut-2-enoate; Ethyl (2E)-2-methyl-2-butenoate; NSC-55278; Ethyl 2-methyl-2-butenoate; Ethyl 2-methylcrotonate, (E)-; EINECS 227-425-6; Ethyl 2-methyl-2-butenoate, (E)-; NSC 55278; BRN 1720895; UNII-0MQ7E9082G; (E)-ethyl tiglate; Tiglic acid, ethyl ester (6CI,7CI); Ethyl tiglate, >=98%; Ethyl alpha -methylcrotonate; Ethyl-2-methylbut-2-enoate; ETHYL TIGLATE [FHFI]; (E)-Ethyl 2-methylcrotonate; SCHEMBL111293; CHEMBL299599; Ethyl tiglate, >=98%, FG; (E)-ethyl2-methylbut-2-enoate; DTXSID8047688; FEMA 2460; (E)-Ethyl 2-methyl-2-butenoate; ZINC897516; NSC55278; LMFA07010884; MFCD00015183; 2-Methyl-2-butenoic acid ethyl ester; AKOS015903267; 2-Methyl-ethyl ester(E)-Crotonic acid; 2-Methyl-ethyl ester(E)-2-Butenoic acid; LS-13312; 2-Methyl-ethyl ester(2E)-2-Butenoic acid; 2-methyl-trans-but-2-enoic acid ethyl ester; CS-0186102; T0247; Ethyl tiglate stabilized with alpha-tocopherol; (E)-2-butenoic acid, 2-methyl-, ethyl ester; C08487; D94746; Q27106534
	CAS	5837-78-5
	PubChem CID	5281163
	ChEMBL ID	CHEMBL299599

*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:	128.17	ALogp:	1.7
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	9	QED Weighted:	0.42

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.176	MDCK Permeability:	0.00002830
Pgp-inhibitor:	0.003	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.002	20% Bioavailability (F20%):	0.849
30% Bioavailability (F30%):	0.984

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.731	Plasma Protein Binding (PPB):	64.83%
Volume Distribution (VD):	1.22	Fu:	47.23%

ADMET: Metabolism

CYP1A2-inhibitor:	0.959	CYP1A2-substrate:	0.931
CYP2C19-inhibitor:	0.773	CYP2C19-substrate:	0.809
CYP2C9-inhibitor:	0.236	CYP2C9-substrate:	0.262
CYP2D6-inhibitor:	0.18	CYP2D6-substrate:	0.234
CYP3A4-inhibitor:	0.058	CYP3A4-substrate:	0.315

ADMET: Excretion

Clearance (CL):

9.48

Half-life (T1/2):

0.794

ADMET: Toxicity

hERG Blockers:	0.021	Human Hepatotoxicity (H-HT):	0.018
Drug-inuced Liver Injury (DILI):	0.126	AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.02	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.722	Carcinogencity:	0.134
Eye Corrosion:	0.961	Eye Irritation:	0.992
Respiratory Toxicity:	0.26

*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
ENC000410		0.536			D0ZK8H		0.303
ENC000312		0.462			D0Q9HF		0.263
ENC000879		0.429			D02CKX		0.250
ENC000415		0.419			D0U7BW		0.231
ENC000186		0.387			D0J5DC		0.222
ENC000224		0.367			D04MWJ		0.220
ENC000241		0.353			D0Q8ZX		0.217
ENC001463		0.351			D0K3LW		0.217
ENC000758		0.333			D0FM2P		0.216
ENC000226		0.333			D0Q6DX		0.216

*Note: the compound similarity was calculated by RDKIT.