NPs Basic Information

Name
cyclo-(S*-Pro-S*-Val)
Molecular Formula C10H16N2O2
IUPAC Name*
3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC(C)C1NC(=O)C2CCCN2C1=O
InChI
InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m1/s1
InChIKey
XLUAWXQORJEMBD-HTQZYQBOSA-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: 196.25 ALogp: 0.1
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.665

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00000872
Pgp-inhibitor: 0.001 Pgp-substrate: 0.03
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 28.74%
Volume Distribution (VD): 0.772 Fu: 69.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.753
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.48
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.208
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.312

ADMET: Excretion

Clearance (CL): 6.438 Half-life (T1/2): 0.764

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.687
Drug-inuced Liver Injury (DILI): 0.257 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.286 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.082 Carcinogencity: 0.028
Eye Corrosion: 0.004 Eye Irritation: 0.021
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
D02IIW 0.233
D0Q5NX 0.230
D0I0EG 0.230
D0S8LV 0.220
D0R2KF 0.219
D04CSZ 0.218
D05QIM 0.217
D0E1XL 0.207
D0N4EC 0.204
D0P7VJ 0.203
*Note: the compound similarity was calculated by RDKIT.