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	(E)-jasmone
	Molecular Formula	C11H16O
	IUPAC Name*	3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one
	SMILES	CC/C=C/CC1=C(CCC1=O)C
	InChI	InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4+
	InChIKey	XMLSXPIVAXONDL-SNAWJCMRSA-N
	Synonyms	Jasmone, (E)-; (E)-jasmone; trans-jasmone; 6261-18-3; 3-methyl-2-[(E)-pent-2-enyl]cyclopent-2-en-1-one; 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)-; 7TCS3Y45DR; 2-Cyclopenten-1-one, 3-methyl-2-(2E)-2-pentenyl-; 2-Cyclopenten-1-one, 3-methyl-2-(2E)-2-penten-1-yl-; (E)-3-methyl-2-(pent-2-en-1-yl)cyclopent-2-en-1-one; UNII-7TCS3Y45DR; EINECS 228-410-7; cis-3-methyl-2-pent-2-enyl-cyclopent-2-enone; JASMONE, TRANS-; SCHEMBL20383; (E)-3-Methyl-2-(pent-2-enyl)cyclopent-2-en-1-one; 3-Methyl-2-(2-pentenyl)-2-cyclopentene-1-one, (E)-; JASMONE TRANS-FORM [MI]; CHEBI:88585; cis-3-methyl-2-pent-2-enyl-cyclopent-2-enone,cis-Jasmon; DTXSID50904403; (E)-methyl pentenyl cyclopentenone; ZINC1531140; AKOS006228065; 68043-00-5; 2-(2-Pentenyl)-3-methyl-2-cyclopenten-1-one; trans-3-methyl-2-pent-2-enyl-cyclopent-2-enone; (E)-3-methyl-2-(pent-2-enyl)cyclopent-2-enone; A827608; 3-Methyl-(cis-2-penten-1-yl)-2-cyclopenten-1-one; 3-methyl-2-[(E)-pent-2-enyl]-1-cyclopent-2-enone; Q27160475; 3-Methyl-2-(2E)-2-penten-1-yl-2-Cyclopenten-1-one; 3-Methyl-2-[(2E)-2-pentenyl]-2-cyclopenten-1-one #; 3-METHYL-2-(TRANS-2-PENTENYL)-2-CYCLOPENTEN-1-ONE; 3-methyl-2-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-one; 2-Cyclopenten-1-one, 3-methyl-2-(2-pentenyl)-, (E)- (8CI); 2-CYCLOPENTEN-1-ONE, 3-METHYL-2-(2-PENTENYL)-, TRANS-
	CAS	6261-18-3
	PubChem CID	1549019
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic oxygen compounds Class: Organooxygen compounds Subclass: Carbonyl compounds Direct Parent: Cyclic ketones	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:	164.24	ALogp:	2.2
HBD:	0	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	17.1	Aromatic Rings:	1
Heavy Atoms:	12	QED Weighted:	0.58

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.469	MDCK Permeability:	0.00002650
Pgp-inhibitor:	0.034	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.027	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.519	Plasma Protein Binding (PPB):	92.80%
Volume Distribution (VD):	0.348	Fu:	3.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.8	CYP1A2-substrate:	0.757
CYP2C19-inhibitor:	0.503	CYP2C19-substrate:	0.562
CYP2C9-inhibitor:	0.094	CYP2C9-substrate:	0.77
CYP2D6-inhibitor:	0.431	CYP2D6-substrate:	0.796
CYP3A4-inhibitor:	0.057	CYP3A4-substrate:	0.227

ADMET: Excretion

Clearance (CL):

5.339

Half-life (T1/2):

0.843

ADMET: Toxicity

hERG Blockers:	0.02	Human Hepatotoxicity (H-HT):	0.164
Drug-inuced Liver Injury (DILI):	0.173	AMES Toxicity:	0.007
Rat Oral Acute Toxicity:	0.043	Maximum Recommended Daily Dose:	0.718
Skin Sensitization:	0.673	Carcinogencity:	0.463
Eye Corrosion:	0.246	Eye Irritation:	0.867
Respiratory Toxicity:	0.772

*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
ENC001840		0.650			D09TPF		0.184
ENC002343		0.500			D00IUG		0.182
ENC000476		0.421			D0Q4XQ		0.180
ENC001746		0.354			D05OQJ		0.175
ENC004598		0.310			D0E0WQ		0.175
ENC005598		0.305			D0W0MF		0.172
ENC001581		0.305			D0H6VY		0.169
ENC005199		0.281			D02OZY		0.169
ENC002548		0.256			D03GCJ		0.167
ENC005292		0.246			D00MIN		0.167

*Note: the compound similarity was calculated by RDKIT.