Natural Product: ENC000918

NPs Basic Information

Download MOL File
Name
Histidylproline
Molecular Formula C11H16N4O3
IUPAC Name*
(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)N)C(=O)O
InChI
InChI=1S/C11H16N4O3/c12-8(4-7-5-13-6-14-7)10(16)15-3-1-2-9(15)11(17)18/h5-6,8-9H,1-4,12H2,(H,13,14)(H,17,18)/t8-,9-/m0/s1
InChIKey
LNCFUHAPNTYMJB-IUCAKERBSA-N
Synonyms
Histidylproline; His-pro; 20930-58-9; H-His-Pro-OH; histidyl-proline; L-histidyl-L-proline; (2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid; Histidinyl-Proline; Histidinylproline; HP dipeptide; H-P Dipeptide; L-His-L-Pro; L-His-L-Pro-OH; L-Histidinyl-L-Proline; Histidine Proline dipeptide; Histidine-Proline dipeptide; L-Proline, 1-L-histidyl-; SCHEMBL4595209; CHEBI:74055; DTXSID50943211; ZINC5116874; HY-111659; CS-0089268; Q27144368; H-P
CAS 20930-58-9
PubChem CID 152322
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: 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: 252.27 ALogp: -2.9
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 112.0 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.687

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.846 MDCK Permeability: 0.00000720
Pgp-inhibitor: 0.008 Pgp-substrate: 0.739
Human Intestinal Absorption (HIA): 0.043 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.891 Plasma Protein Binding (PPB): 7.38%
Volume Distribution (VD): 0.384 Fu: 97.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.006 CYP1A2-substrate: 0.126
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.535
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.095 CYP3A4-substrate: 0.032

ADMET: Excretion

Clearance (CL): 6.623 Half-life (T1/2): 0.907

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.296
Drug-inuced Liver Injury (DILI): 0.355 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.061
Skin Sensitization: 0.597 Carcinogencity: 0.023
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.046
*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
ENC001906 0.561 D08BTB 0.482
ENC000749 0.533 D0I0EG 0.475
ENC000138 0.509 D0N4EC 0.444
ENC001093 0.484 D0N5HJ 0.352
ENC001065 0.403 D00SEB 0.330
ENC001902 0.403 D07HGR 0.323
ENC002115 0.362 D09NYU 0.319
ENC000810 0.314 D0X5SJ 0.296
ENC002436 0.247 D0T8LY 0.282
ENC000140 0.211 D04USC 0.281
*Note: the compound similarity was calculated by RDKIT.