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	Benzyl isoeugenol
	Molecular Formula	C17H18O2
	IUPAC Name*	2-methoxy-1-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
	SMILES	C/C=C/C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC
	InChI	InChI=1S/C17H18O2/c1-3-7-14-10-11-16(17(12-14)18-2)19-13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3+
	InChIKey	YKSSSKBJDZDZTD-XVNBXDOJSA-N
	Synonyms	120-11-6; Benzyl isoeugenol; 1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene; 1-Benzyloxy-2-methoxy-4-propenylbenzene; 92666-21-2; 1-(benzyloxy)-2-methoxy-4-(prop-1-en-1-yl)benzene; Benzyl isoeugenol ether; Isoeugenyl benzyl ether; Benzylisoeugenol; Isoeugenol, benzyl ether; trans-Isoeugenyl benzyl ether; FEMA No. 3698; Benzyl alcohol, ether with isoeugenol; NSC 46157; Benzene, 1-(benzyloxy)-2-methoxy-4-propenyl-; Benzyl 2-methoxy-4-propenylphenyl ether; Isoeugenyl benzyl ether, (E)-; 2-methoxy-1-phenylmethoxy-4-[(E)-prop-1-enyl]benzene; EAQ1VI50KH; BENZENE, 2-METHOXY-1-(PHENYLMETHOXY)-4-(1-PROPENYL)-; (E)-isoeugenyl benzyl ether; Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propen-1-yl)-; (E)-1-Benzyloxy-2-methoxy-4-(1-propenyl)benzene; 2-Methoxy-4-propenylphenyl benzyl ether; 1-alpha-Phenyl-4-propenylveratrole; Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1-propenyl)-, (E)-; Benzene, 2-methoxy-1-(phenylmethoxy)-4-(1E)-1-propen-1-yl-; 4-Propenyl-1-benzyloxy-2-methoxybenzene; Benzyl 2-methoxy-4-prop-1-enylphenyl ether; EINECS 204-370-6; UNII-EAQ1VI50KH; NSC-46157; FEMA no. 3698, E-; 2-Methoxy-1-(phenylmethoxy)-4-(1-propenyl)benzene; MFCD00026985; 1-(Benzyloxy)-2-methoxy-4-(1-propenyl)benzene; CHEMBL3727581; DTXSID10859223; CHEBI:177865; ZINC238671; ALBB-035804; BENZENE,2-METHOXY-1-(PHENYLMETHOXY)-4-(1E)-1-PROPEN-1-YL-; STK825216; AKOS001612090; ISOEUGENYL BENZYL ETHER [FHFI]; B1441; CS-0153891; D88810; A804434; SR-01000417307; 1-Benzyloxy-2-methoxy-4-[(E)-1-propenyl]benzene; 1-benzyloxy-2-methoxy-4-[(Z)-prop-1-enyl]benzene; J-004259; SR-01000417307-1; 1-(benzyloxy)-2-methoxy-4-[(E)-1-propenyl]benzene; Q27277077; 1-(benzyloxy)-2-methoxy-4-[(1E)-prop-1-en-1-yl]benzene; 2-Methoxy-1-(phenylmethoxy)-4-(1E)-1-propen-1-ylbenzene
	CAS	120-11-6
	PubChem CID	764139
	ChEMBL ID	CHEMBL3727581

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Phenol ethers Subclass: Anisoles Direct Parent: Anisoles	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:	254.32	ALogp:	4.1
HBD:	0	HBA:	2
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	18.5	Aromatic Rings:	2
Heavy Atoms:	19	QED Weighted:	0.759

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.767	MDCK Permeability:	0.00001450
Pgp-inhibitor:	0.786	Pgp-substrate:	0.143
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.157

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.215	Plasma Protein Binding (PPB):	98.30%
Volume Distribution (VD):	0.817	Fu:	1.85%

ADMET: Metabolism

CYP1A2-inhibitor:	0.982	CYP1A2-substrate:	0.953
CYP2C19-inhibitor:	0.968	CYP2C19-substrate:	0.372
CYP2C9-inhibitor:	0.82	CYP2C9-substrate:	0.91
CYP2D6-inhibitor:	0.322	CYP2D6-substrate:	0.894
CYP3A4-inhibitor:	0.377	CYP3A4-substrate:	0.74

ADMET: Excretion

Clearance (CL):

9.496

Half-life (T1/2):

0.451

ADMET: Toxicity

hERG Blockers:	0.245	Human Hepatotoxicity (H-HT):	0.076
Drug-inuced Liver Injury (DILI):	0.875	AMES Toxicity:	0.104
Rat Oral Acute Toxicity:	0.015	Maximum Recommended Daily Dose:	0.028
Skin Sensitization:	0.513	Carcinogencity:	0.636
Eye Corrosion:	0.018	Eye Irritation:	0.859
Respiratory Toxicity:	0.045

*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
ENC002396		0.742			D0E6OC		0.452
ENC001291		0.535			D0H6TP		0.435
ENC001461		0.517			D0KS6W		0.375
ENC001456		0.417			D0G1VX		0.360
ENC005605		0.413			D08CCE		0.353
ENC001523		0.403			D06LBO		0.352
ENC001460		0.387			D05MBZ		0.343
ENC005604		0.380			D0D0YM		0.337
ENC005603		0.380			D0NS6H		0.333
ENC005036		0.365			D01SAT		0.326

*Note: the compound similarity was calculated by RDKIT.