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	Isoeugenyl methyl ether
	Molecular Formula	C11H14O2
	IUPAC Name*	1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene
	SMILES	C/C=C\C1=CC(=C(C=C1)OC)OC
	InChI	InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4-
	InChIKey	NNWHUJCUHAELCL-PLNGDYQASA-N
	Synonyms	6380-24-1; cis-Methylisoeugenol; cis-Methyl isoeugenol; Isoeugenyl methyl ether; Methylisoeugenol, (Z)-; cis-4-Propenyl veratrole; Methyl isoeugenol; (Z)-Methylisoeugenol; O-Methylisoeugenol; Isoeugenol methyl ether; (Z)-methyl isoeugenol; 1,2-dimethoxy-4-[(Z)-prop-1-enyl]benzene; Benzene, 1,2-dimethoxy-4-(1-propenyl)-, (Z)-; 64DPK8DS6F; 1,3,4-Isoeugenol methyl ether; 4-Propenyl-1,2-dimethoxybenzene; Benzene, 1,2-dimethoxy-4-propenyl-, (Z)-; CHEBI:50550; 1-(3,4-Dimethoxyphenyl)-1-propene; NSC 46111; 1-Propene, 1-(3,4-dimethoxyphenyl)-; 1,2-dimethoxy-4-[(1Z)-prop-1-en-1-yl]benzene; 4-Propenyl veratrole; 1,2-DIMETHOXY-4-(1-PROPENYL)BENZENE; cis-isomethyleugenol; FEMA No. 2476; Benzene, 1,2-dimethoxy-4-(1-propen-1-yl)-; 3,4-Dimethoxypropenylbenzene (VAN); EINECS 202-224-6; UNII-64DPK8DS6F; BRN 0880472; UNII-46RN7Q97DE; 1,2-Dimethoxy-4-(1-propen-1-yl)benzene; AI3-20967; (e)-methyl eugenol; BRN 1911284; trans-Methyl isoeugenol; cis-isoeugenolmethylether; 4-(1-Propenyl)veratrole; cis-isoeugenol methyl ether; ghl.PD_Mitscher_leg0.375; 2-06-00-00918 (Beilstein Handbook Reference); 3-06-00-04995 (Beilstein Handbook Reference); (Z)-O-METHYLISOEUGENOL; 4-CIS-PROPENYLVERATROLE; 46RN7Q97DE; SCHEMBL1760676; CHEMBL1164609; FEMA 2476; DTXSID101026531; 1,2-Dimethoxy-4-propenyl-Benzene; FEMA NO. 2476, Z-; ZINC14680002; ISOEUGENYL METHYL ETHER, CIS-; 1,2-dimethoxy-4-cis-propenyl-benzene; AKOS025287899; VERATROLE, 4-PROPENYL-, CIS-; 1,2-Dimethoxy-4-propenyl-(E)-Benzene; 1,2-Dimethoxy-4-(1-propenyl)benzene, 9CI; (Z)-3,4-DIMETHOXY-.BETA.-METHYLSTYRENE; 1,2-DIMETHOXY-4-(1-CIS-PROPENYL)BENZENE; Q27122111; BENZENE, 1,2-DIMETHOXY-4-(1Z)-1-PROPEN-1-YL-
	CAS	6380-24-1
	PubChem CID	1549045
	ChEMBL ID	CHEMBL1164609

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Methoxybenzenes Direct Parent: Dimethoxybenzenes	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:	178.23	ALogp:	2.5
HBD:	0	HBA:	2
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	18.5	Aromatic Rings:	1
Heavy Atoms:	13	QED Weighted:	0.705

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.358	MDCK Permeability:	0.00002290
Pgp-inhibitor:	0.023	Pgp-substrate:	0.871
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.009
30% Bioavailability (F30%):	0.31

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.951	Plasma Protein Binding (PPB):	93.32%
Volume Distribution (VD):	1.568	Fu:	6.38%

ADMET: Metabolism

CYP1A2-inhibitor:	0.981	CYP1A2-substrate:	0.949
CYP2C19-inhibitor:	0.551	CYP2C19-substrate:	0.879
CYP2C9-inhibitor:	0.072	CYP2C9-substrate:	0.241
CYP2D6-inhibitor:	0.068	CYP2D6-substrate:	0.743
CYP3A4-inhibitor:	0.319	CYP3A4-substrate:	0.571

ADMET: Excretion

Clearance (CL):

11.745

Half-life (T1/2):

0.845

ADMET: Toxicity

hERG Blockers:	0.036	Human Hepatotoxicity (H-HT):	0.419
Drug-inuced Liver Injury (DILI):	0.702	AMES Toxicity:	0.049
Rat Oral Acute Toxicity:	0.016	Maximum Recommended Daily Dose:	0.043
Skin Sensitization:	0.229	Carcinogencity:	0.585
Eye Corrosion:	0.195	Eye Irritation:	0.948
Respiratory Toxicity:	0.041

*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
ENC000501		0.571			D0E6OC		0.431
ENC000478		0.543			D0E9CD		0.404
ENC001446		0.517			D0F4ZY		0.395
ENC000712		0.511			D09GYT		0.382
ENC000499		0.510			D06GCK		0.313
ENC001577		0.510			D0Q9ON		0.312
ENC001410		0.510			D02XJY		0.308
ENC002396		0.477			D01SAT		0.305
ENC001460		0.457			D0NJ3V		0.305
ENC001363		0.436			D01FFA		0.279

*Note: the compound similarity was calculated by RDKIT.