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	Oxirane-2-carboxylic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester
	Molecular Formula	C13H16O6
	IUPAC Name*	methyl 3-(3,4,5-trimethoxyphenyl)oxirane-2-carboxylate
	SMILES	COC1=CC(=CC(=C1OC)OC)C2C(O2)C(=O)OC
	InChI	InChI=1S/C13H16O6/c1-15-8-5-7(6-9(16-2)11(8)17-3)10-12(19-10)13(14)18-4/h5-6,10,12H,1-4H3
	InChIKey	UAIRDODKPSQSRT-UHFFFAOYSA-N
	Synonyms	Oxirane-2-carboxylic acid,3-[3,4,5-trimethoxyphenyl]-, methyl ester; 3-(3,4,5-Trimethoxyphenyl)glycidic acid methyl ester; Methyl 3-(3,4,5-trimethoxyphenyl)-2-oxiranecarboxylate; Methyl 3-(3,4,5-trimethoxyphenyl)-2-oxiranecarboxylate #; Oxirane-2-carboxylic acid, 3-(3,4,5-trimethoxyphenyl)-, methyl ester
	CAS	NA
	PubChem CID	602508
	ChEMBL ID	NA

*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:	268.26	ALogp:	1.3
HBD:	0	HBA:	6
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	66.5	Aromatic Rings:	2
Heavy Atoms:	19	QED Weighted:	0.599

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-4.682	MDCK Permeability:	0.00004370
Pgp-inhibitor:	0.593	Pgp-substrate:	0.001
Human Intestinal Absorption (HIA):	0.004	20% Bioavailability (F20%):	0.006
30% Bioavailability (F30%):	0.229

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.988	Plasma Protein Binding (PPB):	35.81%
Volume Distribution (VD):	0.615	Fu:	34.90%

ADMET: Metabolism

CYP1A2-inhibitor:	0.063	CYP1A2-substrate:	0.954
CYP2C19-inhibitor:	0.1	CYP2C19-substrate:	0.913
CYP2C9-inhibitor:	0.024	CYP2C9-substrate:	0.496
CYP2D6-inhibitor:	0.007	CYP2D6-substrate:	0.818
CYP3A4-inhibitor:	0.043	CYP3A4-substrate:	0.684

ADMET: Excretion

Clearance (CL):

7.4

Half-life (T1/2):

0.659

ADMET: Toxicity

hERG Blockers:	0.03	Human Hepatotoxicity (H-HT):	0.354
Drug-inuced Liver Injury (DILI):	0.44	AMES Toxicity:	0.208
Rat Oral Acute Toxicity:	0.154	Maximum Recommended Daily Dose:	0.034
Skin Sensitization:	0.196	Carcinogencity:	0.052
Eye Corrosion:	0.004	Eye Irritation:	0.052
Respiratory Toxicity:	0.116

*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
ENC000340		0.453			D0AO5H		0.358
ENC001396		0.381			D0D4HN		0.356
ENC005523		0.381			D0A8FB		0.354
ENC001423		0.381			D09DHY		0.347
ENC005931		0.379			D02LZB		0.337
ENC005937		0.371			D01FFA		0.313
ENC001577		0.368			D0Y7TS		0.309
ENC001410		0.368			D09HDR		0.305
ENC005935		0.367			D06GCK		0.301
ENC005977		0.363			D0C1SF		0.300

*Note: the compound similarity was calculated by RDKIT.