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	4-(2-Hydroxy-3-methoxy-5-methylphenoxy)-2-methyl-6-hydroxybenzoic acid methyl ester
	Molecular Formula	C17H18O6
	IUPAC Name*	methyl 2-hydroxy-4-(2-hydroxy-3-methoxy-5-methylphenoxy)-6-methylbenzoate
	SMILES	CC1=CC(=C(C(=C1)OC2=CC(=C(C(=C2)C)C(=O)OC)O)O)OC
	InChI	InChI=1S/C17H18O6/c1-9-5-13(21-3)16(19)14(6-9)23-11-7-10(2)15(12(18)8-11)17(20)22-4/h5-8,18-19H,1-4H3
	InChIKey	CQSYTQSDCHFACG-UHFFFAOYSA-N
	Synonyms	methyl 2-hydroxy-4-(2-hydroxy-3-methoxy-5-methylphenoxy)-6-methylbenzoate; methyl 2-hydroxy-4-(2-hydroy-3-methoxy-5-methylphenoxy)-6-methylbenzoate; 4-(2-Hydroxy-3-methoxy-5-methylphenoxy)-2-methyl-6-hydroxybenzoic acid methyl ester
	CAS	NA
	PubChem CID	53360932
	ChEMBL ID	NA

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Benzenoids Class: Benzene and substituted d Subclass: Diphenylethers Direct Parent: Diphenylethers	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:	318.32	ALogp:	3.8
HBD:	2	HBA:	6
Rotatable Bonds:	5	Lipinski's rule of five:	Accepted
Polar Surface Area:	85.2	Aromatic Rings:	2
Heavy Atoms:	23	QED Weighted:	0.827

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.903	MDCK Permeability:	0.00002070
Pgp-inhibitor:	0.017	Pgp-substrate:	0.011
Human Intestinal Absorption (HIA):	0.017	20% Bioavailability (F20%):	0.026
30% Bioavailability (F30%):	0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.055	Plasma Protein Binding (PPB):	98.42%
Volume Distribution (VD):	0.486	Fu:	3.53%

ADMET: Metabolism

CYP1A2-inhibitor:	0.948	CYP1A2-substrate:	0.938
CYP2C19-inhibitor:	0.801	CYP2C19-substrate:	0.377
CYP2C9-inhibitor:	0.71	CYP2C9-substrate:	0.8
CYP2D6-inhibitor:	0.65	CYP2D6-substrate:	0.861
CYP3A4-inhibitor:	0.515	CYP3A4-substrate:	0.406

ADMET: Excretion

Clearance (CL):

11.965

Half-life (T1/2):

0.857

ADMET: Toxicity

hERG Blockers:	0.028	Human Hepatotoxicity (H-HT):	0.045
Drug-inuced Liver Injury (DILI):	0.557	AMES Toxicity:	0.079
Rat Oral Acute Toxicity:	0.668	Maximum Recommended Daily Dose:	0.824
Skin Sensitization:	0.91	Carcinogencity:	0.199
Eye Corrosion:	0.014	Eye Irritation:	0.941
Respiratory Toxicity:	0.712

*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
ENC002944		0.653			D06GCK		0.351
ENC001522		0.571			D0W7JZ		0.297
ENC002663		0.571			D07MGA		0.281
ENC004806		0.554			D06RGG		0.273
ENC002468		0.554			D03TPR		0.273
ENC005978		0.554			D09DHY		0.268
ENC001490		0.554			D0NJ3V		0.267
ENC005122		0.547			D01XNB		0.265
ENC005979		0.536			D0C6DT		0.265
ENC005170		0.534			D0A8FB		0.261

*Note: the compound similarity was calculated by RDKIT.