Natural Product: ENC001902

NPs Basic Information

Download MOL File
Name
H-Leu-his-OH
Molecular Formula C12H20N4O3
IUPAC Name*
(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N
InChI
InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1
InChIKey
XWOBNBRUDDUEEY-UWVGGRQHSA-N
Synonyms
H-LEU-HIS-OH; Leu-His; 38062-72-5; L-leucyl-L-histidine; Leucyl-Histidine; CHEBI:74539; L-Leu-L-His; L-Leucyl-L-Histidin; CHEMBL1229090; SCHEMBL10583281; SCHEMBL21828702; LH; ZINC1589379; MFCD00037854; AKOS010421083; Q27144716; (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CAS NA
PubChem CID 6992828
ChEMBL ID CHEMBL1229090
*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: 268.31 ALogp: -2.2
HBD: 4 HBA: 5
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.567

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.703 MDCK Permeability: 0.00000939
Pgp-inhibitor: 0.001 Pgp-substrate: 0.403
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.899 Plasma Protein Binding (PPB): 5.53%
Volume Distribution (VD): 0.39 Fu: 91.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.105
CYP2C19-inhibitor: 0.061 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.619
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.195 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 4.425 Half-life (T1/2): 0.919

ADMET: Toxicity

hERG Blockers: 0.058 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.258 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.266 Carcinogencity: 0.021
Eye Corrosion: 0.003 Eye Irritation: 0.027
Respiratory Toxicity: 0.062
*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 0.583 D0RA5Q 0.429
ENC000138 0.500 D07WXE 0.348
ENC002451 0.483 D09NYU 0.333
ENC001904 0.417 D08BTB 0.305
ENC000918 0.403 D0SH3I 0.303
ENC001514 0.351 D04USC 0.298
ENC000749 0.310 D0N4EC 0.297
ENC000717 0.296 D06PSS 0.278
ENC002789 0.288 D00WUF 0.274
ENC002873 0.284 D0EN0G 0.270
*Note: the compound similarity was calculated by RDKIT.