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	cyclo-(l-Phe-l-Leu-l-Leu-l-Leu-l-Leu)
	Molecular Formula	C32H51N5O5
	IUPAC Name*	3-benzyl-6,9,12-tris(2-methylpropyl)-15-propyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
	SMILES	CCCC1NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O
	InChI	InChI=1S/C32H51N5O5/c1-8-12-23-28(38)34-25(16-20(4)5)30(40)35-26(17-21(6)7)31(41)37-27(18-22-13-10-9-11-14-22)32(42)36-24(15-19(2)3)29(39)33-23/h9-11,13-14,19-21,23-27H,8,12,15-18H2,1-7H3,(H,33,39)(H,34,38)(H,35,40)(H,36,42)(H,37,41)/t23-,24-,25-,26-,27-/m0/s1
	InChIKey	JBRBYFAERJZNND-IRGGMKSGSA-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: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Oligopeptides	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:	585.79	ALogp:	2.6
HBD:	5	HBA:	5
Rotatable Bonds:	10	Lipinski's rule of five:	Rejected
Polar Surface Area:	145.5	Aromatic Rings:	2
Heavy Atoms:	42	QED Weighted:	0.286

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.161	MDCK Permeability:	0.00013794
Pgp-inhibitor:	0.983	Pgp-substrate:	0.17
Human Intestinal Absorption (HIA):	0.151	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.015	Plasma Protein Binding (PPB):	91.77%
Volume Distribution (VD):	0.392	Fu:	2.13%

ADMET: Metabolism

CYP1A2-inhibitor:	0.005	CYP1A2-substrate:	0.04
CYP2C19-inhibitor:	0.363	CYP2C19-substrate:	0.066
CYP2C9-inhibitor:	0.604	CYP2C9-substrate:	0.77
CYP2D6-inhibitor:	0.057	CYP2D6-substrate:	0.123
CYP3A4-inhibitor:	0.929	CYP3A4-substrate:	0.19

ADMET: Excretion

Clearance (CL):

2.037

Half-life (T1/2):

0.281

ADMET: Toxicity

hERG Blockers:	0.064	Human Hepatotoxicity (H-HT):	0.87
Drug-inuced Liver Injury (DILI):	0.067	AMES Toxicity:	0.032
Rat Oral Acute Toxicity:	0.965	Maximum Recommended Daily Dose:	0.027
Skin Sensitization:	0.026	Carcinogencity:	0.021
Eye Corrosion:	0.003	Eye Irritation:	0.005
Respiratory Toxicity:	0.009

*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
ENC003254		0.622			D0J7XL		0.435
ENC002515		0.542			D09OOV		0.387
ENC002514		0.531			D0K7NQ		0.351
ENC001909		0.465			D02XIY		0.343
ENC002910		0.423			D0M3FJ		0.338
ENC001983		0.411			D0X9PF		0.336
ENC005273		0.411			D0M1IO		0.325
ENC003175		0.405			D0H3MG		0.325
ENC005469		0.405			D02SBQ		0.323
ENC002373		0.399			D09PZZ		0.322

*Note: the compound similarity was calculated by RDKIT.