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	P-Methoxystilbene
	Molecular Formula	C15H14O
	IUPAC Name*	1-methoxy-4-[(E)-2-phenylethenyl]benzene
	SMILES	COC1=CC=C(C=C1)/C=C/C2=CC=CC=C2
	InChI	InChI=1S/C15H14O/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-12H,1H3/b8-7+
	InChIKey	XWYXLYCDZKRCAD-BQYQJAHWSA-N
	Synonyms	4-Methoxystilbene; P-METHOXYSTILBENE; 1142-15-0; 1694-19-5; 4-Methoxy-trans-stilbene; trans-4-Methoxystilbene; 1-Methoxy-4-((E)-styryl)-benzene; Anisole, p-styryl-; (E)-4-Methoxystilbene; 1-(p-Methoxyphenyl)-2-phenylethene; Benzene, 1-methoxy-4-(2-phenylethenyl)-; 1-Methoxy-4-[(E)-2-phenylethenyl]benzene; 1-Methoxy-4-(2-phenylethenyl)benzene; 1-Methoxy-4-styrylbenzene; 1-Methoxy-4-(2-phenylethenyl)-benzene; CHEBI:35094; 5EL148B7HG; CHEMBL2387063; NSC-2139; Benzene,1-methoxy-4-(2-phenylethenyl)-; UNII-5EL148B7HG; p-Methoxystilben; Anisole,p-styryl-; EINECS 214-530-7; MFCD00017178; trans-p-Methoxystilbene; 4-Methoxy-trans-stilben; METHOXYSTILBENE ,4-; SCHEMBL699620; SCHEMBL699621; STILBENE, 4-METHOXY-; (e)-1-methoxy-4-styrylbenzene; XWYXLYCDZKRCAD-BQYQJAHWSA-; NSC2139; BAA69419; NSC 2139; ZINC1054440; 1-(4-methoxyphenyl)-2-phenylethene; BDBM50140154; LMPK13090021; NSC149956; STK751066; AKOS001720565; NSC-149956; PS-8014; NCGC00332015-01; AC-20796; AS-64321; CS-0206534; M2964; 1-(P-METHOXY)PHENYL-2-PHENYLETHYLENE; 1-methoxy-4-[(E)-2-phenyl-1-ethenyl]benzene; 1-Phenyl-2-(4-methoxy-phenyl)-A currencythylen; AB01325670-02; A803152; 2-(4-Nitrophenyl)oxazole-4-carboxylicacidethylester; J-003061; Q27116413
	CAS	1142-15-0
	PubChem CID	1245920
	ChEMBL ID	CHEMBL2387063

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Phenylpropanoids and poly Class: Stilbenes Subclass: No Rank at Level Subclass Direct Parent: Stilbenes	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:	210.27	ALogp:	4.4
HBD:	0	HBA:	1
Rotatable Bonds:	3	Lipinski's rule of five:	Accepted
Polar Surface Area:	9.2	Aromatic Rings:	2
Heavy Atoms:	16	QED Weighted:	0.676

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.7	MDCK Permeability:	0.00001250
Pgp-inhibitor:	0.254	Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.006	20% Bioavailability (F20%):	0.268
30% Bioavailability (F30%):	0.298

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.399	Plasma Protein Binding (PPB):	98.04%
Volume Distribution (VD):	0.804	Fu:	1.49%

ADMET: Metabolism

CYP1A2-inhibitor:	0.983	CYP1A2-substrate:	0.804
CYP2C19-inhibitor:	0.856	CYP2C19-substrate:	0.137
CYP2C9-inhibitor:	0.581	CYP2C9-substrate:	0.932
CYP2D6-inhibitor:	0.472	CYP2D6-substrate:	0.872
CYP3A4-inhibitor:	0.609	CYP3A4-substrate:	0.487

ADMET: Excretion

Clearance (CL):

7.7

Half-life (T1/2):

0.248

ADMET: Toxicity

hERG Blockers:	0.446	Human Hepatotoxicity (H-HT):	0.058
Drug-inuced Liver Injury (DILI):	0.822	AMES Toxicity:	0.83
Rat Oral Acute Toxicity:	0.019	Maximum Recommended Daily Dose:	0.065
Skin Sensitization:	0.939	Carcinogencity:	0.744
Eye Corrosion:	0.316	Eye Irritation:	0.993
Respiratory Toxicity:	0.031

*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
ENC000801		0.717			D0H6TP		0.444
ENC001460		0.500			D09WKB		0.423
ENC001441		0.456			D0L1WV		0.412
ENC001428		0.433			D00HPK		0.400
ENC000207		0.429			D01ZJK		0.368
ENC001446		0.417			D0TR5X		0.363
ENC001578		0.413			D0Y7EM		0.348
ENC000209		0.412			D03XYW		0.342
ENC002253		0.409			D02WCI		0.338
ENC001523		0.408			D0Y5GK		0.333

*Note: the compound similarity was calculated by RDKIT.