NPs Basic Information

Name
Histidine
Molecular Formula C6H9N3O2
IUPAC Name*
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
HNDVDQJCIGZPNO-YFKPBYRVSA-N
Synonyms
L-histidine; histidine; 71-00-1; H-His-OH; glyoxaline-5-alanine; L-(-)-Histidine; Anti-rheuma; Istidina; S-Histidine; (L)-Histidine; Histidine (VAN); HISTIDINE, L-; histidina; (S)-4-(2-Amino-2-carboxyethyl)imidazole; (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid; L-Histidin; (S)-alpha-amino-1H-imidazole-4-propanoic acid; FEMA No. 3694; Histidine [USAN:INN]; Histidinum [INN-Latin]; (S)-Histidine; Histidina [INN-Spanish]; L-beta-(4-Imidazolyl)alanin; 4-(2-Amino-2-carboxyethyl)imidazole; his; L-hystidine; 1H-Imidazole-4-alanine, (S)-; L-Hisidine; (S)-2-Amino-3-(4-imidazolyl)propionsaeure; L-beta-(4-Imidazolyl)-alpha-alanin; (S)-alpha-Amino-1H-imidazole-4-propionic acid; L-His; L-Alanine, 3-(1H-imidazol-4-yl)-; AI3-26558; alpha-Amino-4(or 5)-imidazolepropionic acid; Histidine (L-Histidine); alpha-Amino-1H-imidazole-4-propionic acid, (S)-; 1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-; (S)-a-Amino-1H-imidazole-4-propanoic acid; (S)-2-Amino-3-(4-imidazolyl)propionic acid; CHEBI:15971; 4QD397987E; NSC-137773; 7006-35-1; Histidinum; MFCD00064315; (2S)-2-amino-3-(imidazol-4-yl)propanoic acid; Histidine, monohydrochloride; HSDB 1810; EINECS 200-745-3; NSC 137773; UNII-4QD397987E; 1hsl; 1lag; [3H]histidine; Histidine,(S); [3H]-histidine; (2S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid hydrochloride; Histidine (USP/INN); HISTIDINE [INN]; HISTIDINE [II]; HISTIDINE [MI]; L-Histidine (JP17); L-2-Amino-3-(4-imidazolyl)propionic acid; HISTIDINE [HSDB]; HISTIDINE [INCI]; HISTIDINE [USAN]; HISTIDINE [VANDF]; Lopac-H-8125; bmse000039; bmse000976; bmse001015; HISTIDINE [MART.]; L-HISTIDINE [FCC]; L-HISTIDINE [JAN]; L-Histidine (H-His-OH); amino-4-imidazoleproprionate; HISTIDINE [WHO-DD]; L-HISTIDINE [FHFI]; SCHEMBL3259; Lopac0_000566; US9138393, Histidine; US9144538, Histidine; (S)1H-Imidazole-4-alanine; CHEMBL17962; L-HISTIDINE [USP-RS]; (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid; (S)-1H-Imidazole-4-alanine; BDBM7953; GTPL3310; GTPL4670; L-Histidine, non-animal source; Imidazole C-4(5) deriv. 5; amino-4-imidazoleproprionic acid; DTXSID9023126; HISTIDINE [EP MONOGRAPH]; amino-1H-imidazole-4-propanoate; HISTIDINE [USP MONOGRAPH]; L-Histidine, p.a., 98.5%; BDBM181118; L-Histidine, Cell Culture Reagent; 3-(1H-imidazol-4-yl)-L-Alanine; HY-N0832; ZINC6661227; amino-1H-imidazole-4-propanoic acid; AKOS015854051; AKOS026676613; AM81801; CCG-204656; CS-7781; DB00117; SDCCGSBI-0050549.P002; SERINE IMPURITY C [EP IMPURITY]; (S)-a-Amino-1H-imidazole-4-propanoate; NCGC00015518-01; NCGC00162189-01; NCGC00162189-02; NCGC00162189-05; AC-35086; AS-14171; (S)-alpha-Amino-1H-imidazole-4-propanoate; (S)-alpha-Amino-1H-imidazole-4-propionate; L-Histidine, BioUltra, >=99.5% (NT); H0149; L-Histidine, SAJ special grade, >=98.5%; S3989; EN300-57334; C00135; D00032; D70843; H-2310; L-Histidine, ReagentPlus(R), >=99% (TLC); M02982; L-Histidine, Vetec(TM) reagent grade, >=99%; (S)-2-amino-3-(1H-imidazol-4-yl)propanoic acid; 064H315; Q485277; B81AEDB0-EACA-4296-9BAB-52D60F137FFB; 1H-Imidazole-4-propanoic acid, .alpha.-amino-, (S)-; F8881-8926; F8889-0575; L-Histidine, certified reference material, TraceCERT(R); Z359369984; Histidine, European Pharmacopoeia (EP) Reference Standard; L-Histidine, United States Pharmacopeia (USP) Reference Standard; L-Histidine, Pharmaceutical Secondary Standard; Certified Reference Material; L-Histidine, cell culture tested, meets EP, USP testing specifications, from non-animal source
CAS 71-00-1
PubChem CID 6274
ChEMBL ID CHEMBL17962
*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: Histidine and derivatives

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: 155.15 ALogp: -3.2
HBD: 3 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 92.0 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.564

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.56 MDCK Permeability: 0.00002080
Pgp-inhibitor: 0.001 Pgp-substrate: 0.067
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.86 Plasma Protein Binding (PPB): 8.26%
Volume Distribution (VD): 0.486 Fu: 96.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.123
CYP2C19-inhibitor: 0.046 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.59
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.054
CYP3A4-inhibitor: 0.057 CYP3A4-substrate: 0.044

ADMET: Excretion

Clearance (CL): 9.116 Half-life (T1/2): 0.886

ADMET: Toxicity

hERG Blockers: 0.07 Human Hepatotoxicity (H-HT): 0.068
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.164 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.815 Carcinogencity: 0.018
Eye Corrosion: 0.004 Eye Irritation: 0.086
Respiratory Toxicity: 0.098
*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
ENC001065 0.510 D04USC 0.432
ENC000918 0.509 D09NYU 0.415
ENC001902 0.500 D0R1CR 0.370
ENC000130 0.370 D05EJG 0.358
ENC000140 0.358 D01CRB 0.354
ENC000129 0.354 D02UDJ 0.343
ENC000127 0.340 D08HVR 0.340
ENC000325 0.321 D0P0QK 0.333
ENC000137 0.293 D0EN0G 0.327
ENC000550 0.293 D01OPV 0.293
*Note: the compound similarity was calculated by RDKIT.