Natural Product: ENC001093

NPs Basic Information

Download MOL File
Name
Isoleucyl-Proline
Molecular Formula C11H20N2O3
IUPAC Name*
(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N
InChI
InChI=1S/C11H20N2O3/c1-3-7(2)9(12)10(14)13-6-4-5-8(13)11(15)16/h7-9H,3-6,12H2,1-2H3,(H,15,16)/t7-,8-,9-/m0/s1
InChIKey
BBIXOODYWPFNDT-CIUDSAMLSA-N
Synonyms
Isoleucyl-Proline; 37462-92-3; H-Ile-Pro-OH; ile-pro; L-isoleucyl-L-proline; Isoleucylproline; L-Proline, L-isoleucyl-; (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carboxylic acid; CHEMBL1807684; CHEBI:74076; L-Ile-L-Pro; SCHEMBL231857; DTXSID70332168; ZINC1591038; BDBM50348850; MFCD02259535; AKOS010419475; Q27144389
CAS 37462-92-3
PubChem CID 444876
ChEMBL ID CHEMBL1807684
*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: 228.29 ALogp: -1.8
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 83.6 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.746

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.889 MDCK Permeability: 0.00140286
Pgp-inhibitor: 0.01 Pgp-substrate: 0.007
Human Intestinal Absorption (HIA): 0.3 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.949 Plasma Protein Binding (PPB): 10.70%
Volume Distribution (VD): 0.373 Fu: 80.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.067
CYP2C19-inhibitor: 0.056 CYP2C19-substrate: 0.185
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.308
CYP2D6-inhibitor: 0.058 CYP2D6-substrate: 0.191
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.067

ADMET: Excretion

Clearance (CL): 8.273 Half-life (T1/2): 0.778

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.596
Drug-inuced Liver Injury (DILI): 0.241 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.124 Carcinogencity: 0.02
Eye Corrosion: 0.004 Eye Irritation: 0.032
Respiratory Toxicity: 0.201
*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
ENC000749 0.680 D0I0EG 0.612
ENC000810 0.591 D00SEB 0.393
ENC000918 0.484 D0N5HJ 0.388
ENC001906 0.462 D07HGR 0.323
ENC000141 0.422 D0X5SJ 0.322
ENC000001 0.306 D03KYG 0.299
ENC002115 0.304 D0E1XL 0.276
ENC001303 0.281 D08BTB 0.264
ENC004972 0.277 D01STB 0.260
ENC005975 0.277 D0N4EC 0.258
*Note: the compound similarity was calculated by RDKIT.