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	enellin-N-(4-O-methyl)-β-D-glucopyranoside
	Molecular Formula	C28H35NO10
	IUPAC Name*	1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-(4,6-dimethylocta-2,4-dienoyl)-4-hydroxy-3-(4-hydroxyphenyl)pyridin-2-one
	SMILES	CCC(C)C=C(C)C=CC(=O)c1cn(OC2OC(CO)C(OC)C(O)C2O)c(=O)c(-c2ccc(O)cc2)c1O
	InChI	InChI=1S/C28H35NO10/c1-5-15(2)12-16(3)6-11-20(32)19-13-29(27(36)22(23(19)33)17-7-9-18(31)10-8-17)39-28-25(35)24(34)26(37-4)21(14-30)38-28/h6-13,15,21,24-26,28,30-31,33-35H,5,14H2,1-4H3/b11-6+,16-12+/t15-,21-,24-,25-,26-,28+/m1/s1
	InChIKey	ZCRWBZMWDINYNN-SZKWZXLKSA-N
	Synonyms	NA
	CAS	NA
	PubChem CID	NA
	ChEMBL ID	NA

*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organoheterocyclic compou Class: Pyridines and derivatives Subclass: Phenylpyridines Direct Parent: Phenylpyridines	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:	545.59	ALogp:	1.5
HBD:	5	HBA:	11
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	167.9	Aromatic Rings:	3
Heavy Atoms:	39	QED Weighted:	0.169

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.455	MDCK Permeability:	0.00000364
Pgp-inhibitor:	0.025	Pgp-substrate:	0.962
Human Intestinal Absorption (HIA):	0.958	20% Bioavailability (F20%):	0.011
30% Bioavailability (F30%):	0.887

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.155	Plasma Protein Binding (PPB):	90.72%
Volume Distribution (VD):	0.676	Fu:	7.62%

ADMET: Metabolism

CYP1A2-inhibitor:	0.026	CYP1A2-substrate:	0.091
CYP2C19-inhibitor:	0.029	CYP2C19-substrate:	0.179
CYP2C9-inhibitor:	0.022	CYP2C9-substrate:	0.608
CYP2D6-inhibitor:	0.014	CYP2D6-substrate:	0.258
CYP3A4-inhibitor:	0.071	CYP3A4-substrate:	0.176

ADMET: Excretion

Clearance (CL):

1.45

Half-life (T1/2):

0.474

ADMET: Toxicity

hERG Blockers:	0.034	Human Hepatotoxicity (H-HT):	0.274
Drug-inuced Liver Injury (DILI):	0.776	AMES Toxicity:	0.111
Rat Oral Acute Toxicity:	0.081	Maximum Recommended Daily Dose:	0.344
Skin Sensitization:	0.061	Carcinogencity:	0.301
Eye Corrosion:	0.003	Eye Irritation:	0.006
Respiratory Toxicity:	0.025

*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
ENC005615		0.395			D06BQU		0.268
ENC002582		0.367			D0Q0PR		0.264
ENC004475		0.362			D08DFX		0.261
ENC003476		0.361			D01TNW		0.260
ENC003004		0.361			D0T5XN		0.253
ENC004476		0.357			D0TC7C		0.246
ENC004958		0.352			D0I9HF		0.244
ENC004073		0.331			D0AZ8C		0.244
ENC004802		0.328			D0C9XJ		0.240
ENC005772		0.328			D07VLY		0.240

*Note: the compound similarity was calculated by RDKIT.