NPs Basic Information

Name
cyclo-(Ala-trans-4-OH-Pro)
Molecular Formula C8H12N2O3
IUPAC Name*
7-hydroxy-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC1NC(=O)C2CC(O)CN2C1=O
InChI
InChI=1S/C8H12N2O3/c1-4-8(13)10-3-5(11)2-6(10)7(12)9-4/h4-6,11H,2-3H2,1H3,(H,9,12)/t4-,5?,6-/m0/s1
InChIKey
JBVUOARNEYAAOS-BZWZBFKDSA-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: 184.19 ALogp: -1.5
HBD: 2 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 69.6 Aromatic Rings: 2
Heavy Atoms: 13 QED Weighted: 0.508

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.382 MDCK Permeability: 0.00043530
Pgp-inhibitor: 0 Pgp-substrate: 0.135
Human Intestinal Absorption (HIA): 0.526 20% Bioavailability (F20%): 0.037
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.273 Plasma Protein Binding (PPB): 5.29%
Volume Distribution (VD): 0.575 Fu: 88.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.081
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.263
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.166
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.162
CYP3A4-inhibitor: 0.006 CYP3A4-substrate: 0.075

ADMET: Excretion

Clearance (CL): 3.076 Half-life (T1/2): 0.646

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.811
Drug-inuced Liver Injury (DILI): 0.196 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.461
Skin Sensitization: 0.121 Carcinogencity: 0.014
Eye Corrosion: 0.003 Eye Irritation: 0.029
Respiratory Toxicity: 0.089
*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
ENC005972 0.625 D0CL9S 0.246
ENC005846 0.625 D03KXY 0.231
ENC005481 0.617 D0Z4BV 0.231
ENC005482 0.588 D0R2KF 0.229
ENC004743 0.545 D09PZO 0.227
ENC001820 0.545 D0TS1Z 0.227
ENC002258 0.545 D01XYJ 0.208
ENC005847 0.483 D05RHI 0.205
ENC002030 0.483 D0O5FY 0.195
ENC005976 0.463 D02IIW 0.192
*Note: the compound similarity was calculated by RDKIT.