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	diprotin A
	Molecular Formula	C17H31N3O4
	IUPAC Name*	(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
	SMILES	CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N
	InChI	InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1
	InChIKey	JNTMAZFVYNDPLB-PEDHHIEDSA-N
	Synonyms	diprotin A; 90614-48-5; Ile-Pro-Ile; isoleucyl-prolyl-isoleucine; N-(1-L-Isoleucyl-L-prolyl)-L-isoleucine; l-isoleucyl-l-prolyl-l-isoleucine; CHEMBL214381; isoleucylprolylisoleucine; (2S,3S)-2-((S)-1-((2S,3S)-2-Amino-3-methylpentanoyl)pyrrolidine-2-carboxamido)-3-methylpentanoic acid; H-Ile-Pro-Ile-OH; MFCD00038707; Spectrum2_001480; Spectrum3_001838; L-Isoleucine, N-(1-L-isoleucyl-L-prolyl)-; Diprotin A (Ile-Pro-Ile); BSPBio_003515; SPBio_001439; SCHEMBL6404766; BCBcMAP01_000164; CHEBI:93213; KBio3_003020; Dipeptidyl peptidase IV inhibitor; DTXSID80920277; ZINC4899477; BDBM50229666; CCG-38872; AKOS030210980; SMP1_000085; NCGC00178015-01; Diprotin A (H-L-Ile-L-Pro-L-Ile-OH); HY-111174; CS-0034521; BRD-K69032158-001-02-2; Q27164930; N-[Hydroxy(1-isoleucylpyrrolidin-2-yl)methylidene]isoleucine; (2S,3S)-2-((S)-1-((2S,3S)-2-amino-3-methylpentanoyl)pyrrolidine-5-carboxamido)-3-methylpentanoic acid; (2S,3S)-2-[[[(2S)-1-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid; IPI
	CAS	90614-48-5
	PubChem CID	94701
	ChEMBL ID	CHEMBL214381

*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: 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:	341.4	ALogp:	-1.0
HBD:	3	HBA:	5
Rotatable Bonds:	8	Lipinski's rule of five:	Accepted
Polar Surface Area:	113.0	Aromatic Rings:	1
Heavy Atoms:	24	QED Weighted:	0.617

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.913	MDCK Permeability:	0.00010047
Pgp-inhibitor:	0.016	Pgp-substrate:	0.035
Human Intestinal Absorption (HIA):	0.376	20% Bioavailability (F20%):	0.007
30% Bioavailability (F30%):	0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.898	Plasma Protein Binding (PPB):	32.13%
Volume Distribution (VD):	0.391	Fu:	59.43%

ADMET: Metabolism

CYP1A2-inhibitor:	0.004	CYP1A2-substrate:	0.058
CYP2C19-inhibitor:	0.066	CYP2C19-substrate:	0.385
CYP2C9-inhibitor:	0.025	CYP2C9-substrate:	0.161
CYP2D6-inhibitor:	0.031	CYP2D6-substrate:	0.15
CYP3A4-inhibitor:	0.032	CYP3A4-substrate:	0.113

ADMET: Excretion

Clearance (CL):

4.362

Half-life (T1/2):

0.879

ADMET: Toxicity

hERG Blockers:	0.008	Human Hepatotoxicity (H-HT):	0.555
Drug-inuced Liver Injury (DILI):	0.097	AMES Toxicity:	0.003
Rat Oral Acute Toxicity:	0.069	Maximum Recommended Daily Dose:	0.045
Skin Sensitization:	0.046	Carcinogencity:	0.022
Eye Corrosion:	0.003	Eye Irritation:	0.014
Respiratory Toxicity:	0.141

*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
ENC001093		0.591			D0X5SJ		0.386
ENC000749		0.438			D0I0EG		0.370
ENC002115		0.369			D0N5HJ		0.347
ENC000918		0.314			D00SEB		0.340
ENC000141		0.308			D03KYG		0.301
ENC001906		0.303			D07HGR		0.297
ENC003576		0.301			D08BTB		0.283
ENC002451		0.289			D07WXE		0.278
ENC001171		0.274			D0N4EC		0.277
ENC001514		0.273			D0P2IW		0.255

*Note: the compound similarity was calculated by RDKIT.