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	Isoleucyl-Proline
	Molecular Formula	C11H20N2O3
	IUPAC Name*	(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
	SMILES	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
	InChI	InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1
	InChIKey	BBIXOODYWPFNDT-CIUDSAMLSA-N
	Synonyms	Isoleucyl-Proline; 37462-92-3; H-Ile-Pro-OH; ile-pro; L-isoleucyl-L-proline; Isoleucylproline; L-Proline, L-isoleucyl-; (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylic acid; CHEMBL1807684; CHEBI:74076; L-Ile-L-Pro; SCHEMBL231857; DTXSID70332168; ZINC1591038; BDBM50348850; MFCD02259535; AKOS010419475; Q27144389
	CAS	37462-92-3
	PubChem CID	444876
	ChEMBL ID	CHEMBL1807684

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Carboxylic acids and deri Subclass: Amino acids, peptides, an Direct Parent: Dipeptides	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:	228.29	ALogp:	-1.8
HBD:	2	HBA:	4
Rotatable Bonds:	4	Lipinski's rule of five:	Accepted
Polar Surface Area:	83.6	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.746

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.889	MDCK Permeability:	0.00140286
Pgp-inhibitor:	0.01	Pgp-substrate:	0.007
Human Intestinal Absorption (HIA):	0.3	20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.949	Plasma Protein Binding (PPB):	10.70%
Volume Distribution (VD):	0.373	Fu:	80.98%

ADMET: Metabolism

CYP1A2-inhibitor:	0.011	CYP1A2-substrate:	0.067
CYP2C19-inhibitor:	0.056	CYP2C19-substrate:	0.185
CYP2C9-inhibitor:	0.016	CYP2C9-substrate:	0.308
CYP2D6-inhibitor:	0.058	CYP2D6-substrate:	0.191
CYP3A4-inhibitor:	0.013	CYP3A4-substrate:	0.067

ADMET: Excretion

Clearance (CL):

8.273

Half-life (T1/2):

0.778

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.596
Drug-inuced Liver Injury (DILI):	0.241	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.034	Maximum Recommended Daily Dose:	0.03
Skin Sensitization:	0.124	Carcinogencity:	0.02
Eye Corrosion:	0.004	Eye Irritation:	0.032
Respiratory Toxicity:	0.201

*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
ENC000749		0.680			D0I0EG		0.612
ENC000810		0.591			D00SEB		0.393
ENC000918		0.484			D0N5HJ		0.388
ENC001906		0.462			D07HGR		0.323
ENC000141		0.422			D0X5SJ		0.322
ENC000001		0.306			D03KYG		0.299
ENC002115		0.304			D0E1XL		0.276
ENC001303		0.281			D08BTB		0.264
ENC004972		0.277			D01STB		0.260
ENC005975		0.277			D0N4EC		0.258

*Note: the compound similarity was calculated by RDKIT.