NPs Basic Information

Name
cyclo-(R-Leu-R-Pro)
Molecular Formula C11H18N2O2
IUPAC Name*
3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC(C)CC1NC(=O)C2CCCN2C1=O
InChI
InChI=1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)/t8-,9-/m1/s1
InChIKey
SZJNCZMRZAUNQT-RKDXNWHRSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acids and der

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: 210.28 ALogp: 0.5
HBD: 1 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.736

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.581 MDCK Permeability: 0.00002450
Pgp-inhibitor: 0.001 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.849 Plasma Protein Binding (PPB): 16.10%
Volume Distribution (VD): 0.722 Fu: 71.26%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.152
CYP2C19-inhibitor: 0.104 CYP2C19-substrate: 0.716
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.868
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.281
CYP3A4-inhibitor: 0.049 CYP3A4-substrate: 0.257

ADMET: Excretion

Clearance (CL): 7.012 Half-life (T1/2): 0.677

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.749
Drug-inuced Liver Injury (DILI): 0.233 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.397 Maximum Recommended Daily Dose: 0.051
Skin Sensitization: 0.169 Carcinogencity: 0.044
Eye Corrosion: 0.004 Eye Irritation: 0.026
Respiratory Toxicity: 0.043
*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
D09PJX 0.250
D0I0EG 0.238
D06YFA 0.231
D0R2KF 0.227
D02IIW 0.224
D0Q5NX 0.221
D0E1XL 0.217
D0S8LV 0.212
D0P7VJ 0.211
D0N4EC 0.210
*Note: the compound similarity was calculated by RDKIT.