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	Isoeugenol phenylacetate
	Molecular Formula	C18H18O3
	IUPAC Name*	[2-methoxy-4-[(Z)-prop-1-enyl]phenyl] 2-phenylacetate
	SMILES	C/C=C\C1=CC(=C(C=C1)OC(=O)CC2=CC=CC=C2)OC
	InChI	InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3-
	InChIKey	YYLCMLYMJHKLEJ-CLTKARDFSA-N
	Synonyms	Isoeugenol phenylacetate; [2-methoxy-4-[(Z)-prop-1-enyl]phenyl] 2-phenylacetate; Isoeugenyl alpha-toluate; BENZENEACETIC ACID, 2-METHOXY-4-(1-PROPENYL)PHENYL ESTER; 4-Propenylguaiacyl phenylacetate; 2-Methoxy-4-propenylphenyl phenylacetate; 120-24-1; 2-Methoxy-4-prop-1-enylphenyl phenylacetate; 2-Methoxy-4-(1-propenyl)phenyl benzeneacetate; 2-Methoxy-4-(1-propen-1-yl)phenyl phenylacetate; z-isoeugenyl phenylacetate; SFI30QX6ZK; Acetic acid, phenyl-, 2-methoxy-4-propenylphenyl ester; (Z)-isoeugenyl phenylacetate; Benzeneacetic acid, 2-methoxy-4-(1-propen-1-yl)phenyl ester; FEMA 2477; CHEBI:174698; FEMA NO. 2477, Z-; ZINC14589773; ISOEUGENYL PHENYLACETATE, (Z)-; ISOEUGENYL PHENYL ACETATE, (Z)-; Q27289182; 2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetate
	CAS	120-24-1
	PubChem CID	20835508
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenol esters Subclass: No Rank at Level Subclass Direct Parent: Phenol 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:	282.3	ALogp:	4.0
HBD:	0	HBA:	3
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	35.5	Aromatic Rings:	2
Heavy Atoms:	21	QED Weighted:	0.597

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.61	MDCK Permeability:	0.00002560
Pgp-inhibitor:	0.616	Pgp-substrate:	0.076
Human Intestinal Absorption (HIA):	0.005	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.694

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.645	Plasma Protein Binding (PPB):	97.25%
Volume Distribution (VD):	0.411	Fu:	1.89%

ADMET: Metabolism

CYP1A2-inhibitor:	0.981	CYP1A2-substrate:	0.43
CYP2C19-inhibitor:	0.964	CYP2C19-substrate:	0.341
CYP2C9-inhibitor:	0.871	CYP2C9-substrate:	0.415
CYP2D6-inhibitor:	0.12	CYP2D6-substrate:	0.206
CYP3A4-inhibitor:	0.679	CYP3A4-substrate:	0.601

ADMET: Excretion

Clearance (CL):

13.197

Half-life (T1/2):

0.814

ADMET: Toxicity

hERG Blockers:	0.016	Human Hepatotoxicity (H-HT):	0.157
Drug-inuced Liver Injury (DILI):	0.847	AMES Toxicity:	0.066
Rat Oral Acute Toxicity:	0.03	Maximum Recommended Daily Dose:	0.023
Skin Sensitization:	0.884	Carcinogencity:	0.45
Eye Corrosion:	0.011	Eye Irritation:	0.619
Respiratory Toxicity:	0.056

*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
ENC001446		0.742			D0E6OC		0.477
ENC001461		0.477			D0Y7EM		0.359
ENC000208		0.444			D0G1VX		0.354
ENC001291		0.443			D09VXM		0.351
ENC001523		0.395			D0L5PO		0.350
ENC001456		0.390			D0S5RZ		0.349
ENC001737		0.381			D08CCE		0.348
ENC000209		0.380			D0KS6W		0.337
ENC000218		0.375			D0IN7I		0.333
ENC000823		0.371			D0H6TP		0.333

*Note: the compound similarity was calculated by RDKIT.