Natural Product: ENC002115

NPs Basic Information

Download MOL File
Name
Phe-Pro-Lys
Molecular Formula C20H30N4O4
IUPAC Name*
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChI
InChI=1S/C20H30N4O4/c21-11-5-4-9-16(20(27)28)23-18(25)17-10-6-12-24(17)19(26)15(22)13-14-7-2-1-3-8-14/h1-3,7-8,15-17H,4-6,9-13,21-22H2,(H,23,25)(H,27,28)/t15-,16-,17-/m0/s1
InChIKey
ZVRJWDUPIDMHDN-ULQDDVLXSA-N
Synonyms
Phe-Pro-Lys; Phenylalanyl-prolyl-lysine; L-Phenylalanyl-L-prolyl-L-lysine; CHEBI:161812; (2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CAS NA
PubChem CID 11153522
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: Oligopeptides

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: 390.5 ALogp: -2.8
HBD: 4 HBA: 6
Rotatable Bonds: 10 Lipinski's rule of five: Accepted
Polar Surface Area: 139.0 Aromatic Rings: 2
Heavy Atoms: 28 QED Weighted: 0.433

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.41 MDCK Permeability: 0.00049182
Pgp-inhibitor: 0.098 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.966 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.253

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.204 Plasma Protein Binding (PPB): 8.18%
Volume Distribution (VD): 0.327 Fu: 84.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.039
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.025 CYP2C9-substrate: 0.145
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.217
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.056

ADMET: Excretion

Clearance (CL): 3.155 Half-life (T1/2): 0.849

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.414
Drug-inuced Liver Injury (DILI): 0.017 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.134 Maximum Recommended Daily Dose: 0.094
Skin Sensitization: 0.136 Carcinogencity: 0.04
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.334
*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 0.617 D07HGR 0.674
ENC001904 0.402 D0X5SJ 0.598
ENC000717 0.400 D0N5HJ 0.547
ENC003576 0.389 D00SEB 0.500
ENC000130 0.388 D00DEF 0.489
ENC000810 0.369 D06PSS 0.420
ENC000918 0.362 D0R1CR 0.388
ENC000749 0.333 D01STB 0.385
ENC002436 0.327 D0RA5Q 0.384
ENC004716 0.315 D0M5OC 0.375
*Note: the compound similarity was calculated by RDKIT.