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	Carnosine
	Molecular Formula	C9H14N4O3
	IUPAC Name*	(2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
	SMILES	C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
	InChI	InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
	InChIKey	CQOVPNPJLQNMDC-ZETCQYMHSA-N
	Synonyms	L-Carnosine; Carnosine; 305-84-0; beta-Alanyl-L-histidine; Ignotine; Karnozin; Karnozzn; N-2-M; L-Histidine, beta-alanyl-; (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid; Polaprezinc; (3-aminopropanoyl)-L-histidine; CHEBI:15727; Nalpha-(beta-alanyl)-L-histidine; .beta.-Alanyl-L-histidine; NSC 524045; BRN 0087671; 8HO6PVN24W; L-HISTIDINE, N-beta-ALANYL-; beta-Alanylhistidine; Z 103; Z-103; N-beta-alanyl-L-histidine; L-Ignotine; MFCD00005207; (2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid; 1370422-07-3; UNII-8HO6PVN24W; L-Histidine, N-.beta.-alanyl-; Sevitin; betaAla-His; b-Alanylhistidine; NSC-524045; EINECS 206-169-9; b-Alanyl-L-histidine; beta-alanyl-l-histidin; .beta.-Alanylhistidine; Spectrum_001178; N-b-alanyl-L-Histidine; SpecPlus_000374; CARNOSINE [MI]; CARNOSINE [INCI]; Spectrum2_000454; Spectrum3_001212; Spectrum4_001673; Spectrum5_000605; CARNOSINE [VANDF]; 3-aminopropionyl-histidine; bmse000246; bmse001002; C00386; CARNOSINE [WHO-DD]; N-(b-Alanyl)-L-histidine; SCHEMBL33769; BSPBio_002624; KBioGR_002225; KBioSS_001658; 4-25-00-04381 (Beilstein Handbook Reference); DivK1c_006470; SPECTRUM1500944; N-(3-Aminopropanoyl)histidine; SPBio_000528; CHEMBL242948; GTPL4559; KBio1_001414; KBio2_001658; KBio2_004226; KBio2_006794; KBio3_002124; DTXSID80879594; L-Carnosine, ~99%, crystalline; (2S)-2-(3-aminopropanoylamino)-3-imidazol-4-ylpropanoic acid; TNP00340; ZINC2040854; N(alpha)-(beta-alanyl)-L-histidine; (2S)-2-(3-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid; BDBM50485554; CCG-38696; STL466172; AKOS010421481; AKOS015963345; CS-W014210; DB11695; HY-W013494; SDCCGMLS-0066726.P001; NCGC00017390-01; NCGC00017390-02; NCGC00142487-01; AC-17084; AC-19690; AC-31940; AS-12570; A0222; L-Carnosine, Vetec(TM) reagent grade, 98%; S5226; EN300-302338; H11980; 305C840; Q413822; SR-05000002473; SR-05000002473-1; (2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid; (S)-2-(3-aminopropanamido)-3-(1H-imidazol-4-yl)propanoic acid; (S)-2-(3-Aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid; 8V0
	CAS	305-84-0
	PubChem CID	439224
	ChEMBL ID	CHEMBL242948

*Note: the IUPAC Name was collected from PubChem.

Chemical Classification:	Kingdom: Organic compounds Superclass: Organic acids and derivat Class: Peptidomimetics Subclass: Hybrid peptides Direct Parent: Hybrid peptides	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:	226.23	ALogp:	-4.0
HBD:	4	HBA:	5
Rotatable Bonds:	6	Lipinski's rule of five:	Accepted
Polar Surface Area:	121.0	Aromatic Rings:	1
Heavy Atoms:	16	QED Weighted:	0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability:	-5.895	MDCK Permeability:	0.00001940
Pgp-inhibitor:	0.002	Pgp-substrate:	0.539
Human Intestinal Absorption (HIA):	0.183	20% Bioavailability (F20%):	0.044
30% Bioavailability (F30%):	0.036

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.862	Plasma Protein Binding (PPB):	11.81%
Volume Distribution (VD):	0.413	Fu:	92.36%

ADMET: Metabolism

CYP1A2-inhibitor:	0.003	CYP1A2-substrate:	0.146
CYP2C19-inhibitor:	0.023	CYP2C19-substrate:	0.048
CYP2C9-inhibitor:	0.01	CYP2C9-substrate:	0.733
CYP2D6-inhibitor:	0.006	CYP2D6-substrate:	0.045
CYP3A4-inhibitor:	0.031	CYP3A4-substrate:	0.026

ADMET: Excretion

Clearance (CL):

2.242

Half-life (T1/2):

0.91

ADMET: Toxicity

hERG Blockers:	0.059	Human Hepatotoxicity (H-HT):	0.058
Drug-inuced Liver Injury (DILI):	0.052	AMES Toxicity:	0.022
Rat Oral Acute Toxicity:	0.039	Maximum Recommended Daily Dose:	0.025
Skin Sensitization:	0.525	Carcinogencity:	0.017
Eye Corrosion:	0.003	Eye Irritation:	0.056
Respiratory Toxicity:	0.032

*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
ENC001902		0.583			D09NYU		0.483
ENC000138		0.510			D04USC		0.396
ENC000918		0.403			D0EN0G		0.338
ENC000717		0.308			D08BTB		0.330
ENC005538		0.295			D0N4EC		0.305
ENC003452		0.292			D0Z0MG		0.305
ENC001904		0.284			D07WXE		0.281
ENC002070		0.278			D02HFD		0.280
ENC002436		0.266			D06XGW		0.278
ENC000795		0.263			D0Y7ZD		0.264

*Note: the compound similarity was calculated by RDKIT.