Natural Product: ENC001906

NPs Basic Information

Download MOL File
Name
Phe-Pro
Molecular Formula C14H18N2O3
IUPAC Name*
(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)O
InChI
InChI=1S/C14H18N2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12H,4,7-9,15H2,(H,18,19)/t11-,12-/m0/s1
InChIKey
WEQJQNWXCSUVMA-RYUDHWBXSA-N
Synonyms
Phe-Pro; 7669-65-0; L-phenylalanyl-L-proline; H-Phe-Pro-OH; (S)-1-((S)-2-Amino-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid; Phenylalanylproline; CHEMBL1807686; CHEBI:74750; (2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid; Phenylalanyl-proline; Phe-Pro-OH; L-Phe-L-Pro; Phe-L-Pro, L-; SCHEMBL3726264; (1R)-1-L-Phenylalanyl-L-proline; (1S)-1-L-Phenylalanyl-L-proline; FP; ZINC2392313; BDBM50348852; MFCD00020833; AKOS010419073; CS-W012480; HY-W011764; AS-72048; H-D-PHE-PRO-OH TRIFLUOROACETATE SALT; A865431; Q27144877; (S)-1-((S)-2-Amino-3-phenylpropanoyl)pyrrolidine-2-carboxylicacid
CAS 7669-65-0
PubChem CID 7020642
ChEMBL ID CHEMBL1807686
*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: 262.3 ALogp: -1.4
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 83.6 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.849

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.902 MDCK Permeability: 0.00086530
Pgp-inhibitor: 0.002 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.258 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.524 Plasma Protein Binding (PPB): 18.64%
Volume Distribution (VD): 0.244 Fu: 76.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.051
CYP2C19-inhibitor: 0.051 CYP2C19-substrate: 0.106
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.265
CYP2D6-inhibitor: 0.048 CYP2D6-substrate: 0.268
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.085

ADMET: Excretion

Clearance (CL): 10.977 Half-life (T1/2): 0.843

ADMET: Toxicity

hERG Blockers: 0.053 Human Hepatotoxicity (H-HT): 0.767
Drug-inuced Liver Injury (DILI): 0.182 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.06 Maximum Recommended Daily Dose: 0.05
Skin Sensitization: 0.127 Carcinogencity: 0.018
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.143
*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
ENC002115 0.617 D0N5HJ 0.584
ENC000918 0.561 D00SEB 0.542
ENC000130 0.536 D0R1CR 0.536
ENC000749 0.508 D07HGR 0.523
ENC001093 0.462 D0X5SJ 0.512
ENC000717 0.446 D0I0EG 0.452
ENC001904 0.425 D0P2YU 0.434
ENC001819 0.410 D06PSS 0.410
ENC000054 0.397 D04GKO 0.408
ENC002014 0.394 D0T3LF 0.397
*Note: the compound similarity was calculated by RDKIT.