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	Methyl (Z)-oct-4-enoate
	Molecular Formula	C9H16O2
	IUPAC Name*	methyl (Z)-oct-4-enoate
	SMILES	CCC/C=C\CCC(=O)OC
	InChI	InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-
	InChIKey	SSPBQLGVUAXSMH-WAYWQWQTSA-N
	Synonyms	Methyl (Z)-oct-4-enoate; 21063-71-8; Methyl cis-4-octenoate; 4-Octenoic acid, methyl ester, (Z)-; Methyl (Z)-4-octenoate; cis-4-Octenoic acid, methyl ester; Methyl 4-octenoate, (Z)-; 4-Octenoic acid, methyl ester, (4Z)-; FEMA No. 3367; A9OC5106PK; (Z)-Methyl 4-octenoate; Methyl (4Z)-4-octenoate; EINECS 244-188-4; UNII-A9OC5106PK; SCHEMBL18339165; DTXSID20885159; (Z)-4-Octenoic acid methyl ester; ZINC33838470; METHYL CIS-4-OCTENOATE [FHFI]; Q27273814
	CAS	21063-71-8
	PubChem CID	5352774
	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: Fatty acid esters Direct Parent: Fatty acid methyl 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:	156.22	ALogp:	2.4
HBD:	0	HBA:	2
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	26.3	Aromatic Rings:	0
Heavy Atoms:	11	QED Weighted:	0.451

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.529	MDCK Permeability:	0.00007000
Pgp-inhibitor:	0.033	Pgp-substrate:	0.023
Human Intestinal Absorption (HIA):	0.009	20% Bioavailability (F20%):	0.829
30% Bioavailability (F30%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.999	Plasma Protein Binding (PPB):	60.29%
Volume Distribution (VD):	0.743	Fu:	36.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.86	CYP1A2-substrate:	0.848
CYP2C19-inhibitor:	0.378	CYP2C19-substrate:	0.854
CYP2C9-inhibitor:	0.066	CYP2C9-substrate:	0.842
CYP2D6-inhibitor:	0.027	CYP2D6-substrate:	0.746
CYP3A4-inhibitor:	0.054	CYP3A4-substrate:	0.228

ADMET: Excretion

Clearance (CL):

8.929

Half-life (T1/2):

0.909

ADMET: Toxicity

hERG Blockers:	0.038	Human Hepatotoxicity (H-HT):	0.069
Drug-inuced Liver Injury (DILI):	0.034	AMES Toxicity:	0.093
Rat Oral Acute Toxicity:	0.053	Maximum Recommended Daily Dose:	0.063
Skin Sensitization:	0.818	Carcinogencity:	0.688
Eye Corrosion:	0.911	Eye Irritation:	0.877
Respiratory Toxicity:	0.167

*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
ENC005381		0.522			D0OL6O		0.333
ENC000235		0.500			D0UE9X		0.279
ENC001645		0.473			D0O1TC		0.257
ENC001659		0.469			D03ZFG		0.254
ENC001696		0.465			D09ANG		0.253
ENC001435		0.448			D0O1PH		0.247
ENC000253		0.429			D0Y3KG		0.244
ENC001698		0.425			D0G2MW		0.238
ENC001657		0.406			D0ZI4H		0.225
ENC001680		0.406			D03XTC		0.222

*Note: the compound similarity was calculated by RDKIT.