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	L-Saccharopine
	Molecular Formula	C11H20N2O6
	IUPAC Name*	(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
	SMILES	C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N
	InChI	InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
	InChIKey	ZDGJAHTZVHVLOT-YUMQZZPRSA-N
	Synonyms	L-Saccharopine; saccharopine; 997-68-2; accharopin; epsilon-N-(L-glutar-2-yl)-L-lysine; Saccharopin; N6-(L-1,3-dicarboxypropyl)-L-lysine; WBQ73O8W32; N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID; N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid; N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid; ((S)-5-amino-5-carboxypentyl)-L-glutamic acid; L-Glutamic acid, N-[(5S)-5-amino-5-carboxypentyl]-; N-((5S)-5-AMINO-5-CARBOXYPENTYL)-L-GLUTAMIC ACID; UNII-WBQ73O8W32; L-GLUTAMIC ACID, N-((5S)-5-AMINO-5-CARBOXYPENTYL)-; (2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid; (2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid; L-Saccharopin; SACCHAROPINE, L-; N-(5-amino-5-carboxypentyl)-L-glutamic acid; L-SACCHAROPINE [MI]; SCHEMBL187831; L-Glutamic acid, N-(5-amino-5-carboxypentyl)-, (S)-; CHEBI:16927; DTXSID80862507; ZINC1532666; CS-W021047; DB04207; HY-W040307; N(6)-(L-1,3-dicarboxypropyl)-L-lysine; N-(5-amino-5-carboxypentyl)-glutamic acid; L-N-(5-amino-5-carboxypentyl)-Glutamic acid; .EPSILON.-N-(L-GLUTAR-2-YL)-L-LYSINE; C00449; (S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid; A937066; Q3132238; 2-[(5-Amino-5-carboxy-pentyl)amino]pentanedioic acid; (S)-2-((S)-5-amino-5-carboxypentylamino)pentanedioic acid; BE230516-20C4-4441-BF27-4117776E281D
	CAS	997-68-2
	PubChem CID	160556
	ChEMBL ID	NA

*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: Glutamic acid and derivat	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:	276.29	ALogp:	-5.5
HBD:	5	HBA:	8
Rotatable Bonds:	11	Lipinski's rule of five:	Accepted
Polar Surface Area:	150.0	Aromatic Rings:	0
Heavy Atoms:	19	QED Weighted:	0.329

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-6.331	MDCK Permeability:	0.00123791
Pgp-inhibitor:	0	Pgp-substrate:	0.035
Human Intestinal Absorption (HIA):	0.931	20% Bioavailability (F20%):	0.002
30% Bioavailability (F30%):	0.024

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.195	Plasma Protein Binding (PPB):	13.83%
Volume Distribution (VD):	0.659	Fu:	81.48%

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.01
CYP2C19-inhibitor:	0.027	CYP2C19-substrate:	0.033
CYP2C9-inhibitor:	0.008	CYP2C9-substrate:	0.196
CYP2D6-inhibitor:	0.008	CYP2D6-substrate:	0.134
CYP3A4-inhibitor:	0.006	CYP3A4-substrate:	0.001

ADMET: Excretion

Clearance (CL):

3.27

Half-life (T1/2):

0.607

ADMET: Toxicity

hERG Blockers:	0.015	Human Hepatotoxicity (H-HT):	0.037
Drug-inuced Liver Injury (DILI):	0.01	AMES Toxicity:	0.018
Rat Oral Acute Toxicity:	0.009	Maximum Recommended Daily Dose:	0.013
Skin Sensitization:	0.175	Carcinogencity:	0.083
Eye Corrosion:	0.003	Eye Irritation:	0.08
Respiratory Toxicity:	0.083

*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
ENC000795		0.500			D0Z0MG		0.482
ENC000123		0.382			D00ENY		0.471
ENC002789		0.360			D07JVS		0.417
ENC002389		0.351			D02HFD		0.417
ENC001325		0.333			D07WXE		0.375
ENC002150		0.328			D09PPG		0.356
ENC000075		0.328			D01JIA		0.339
ENC000550		0.327			D0E4WR		0.328
ENC000137		0.327			D0X5SI		0.322
ENC002268		0.319			D02GIU		0.314

*Note: the compound similarity was calculated by RDKIT.