NPs Basic Information

Name
(11S, 14R) - 3-(1H-indol-3ylmethyl) 6-isopropyl-2, 5-piperazinedione
Molecular Formula C16H19N3O2
IUPAC Name*
3-(1H-indol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
SMILES
CC(C)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
InChI
InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14+/m0/s1
InChIKey
WNWCQIPRIITCPM-UONOGXRCSA-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: 285.35 ALogp: 1.3
HBD: 3 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 74.0 Aromatic Rings: 3
Heavy Atoms: 21 QED Weighted: 0.805

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.773 MDCK Permeability: 0.00000563
Pgp-inhibitor: 0.001 Pgp-substrate: 0.04
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.496

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.805 Plasma Protein Binding (PPB): 68.71%
Volume Distribution (VD): 0.772 Fu: 22.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.105 CYP1A2-substrate: 0.151
CYP2C19-inhibitor: 0.339 CYP2C19-substrate: 0.184
CYP2C9-inhibitor: 0.194 CYP2C9-substrate: 0.821
CYP2D6-inhibitor: 0.046 CYP2D6-substrate: 0.452
CYP3A4-inhibitor: 0.601 CYP3A4-substrate: 0.235

ADMET: Excretion

Clearance (CL): 4.404 Half-life (T1/2): 0.787

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.399
Drug-inuced Liver Injury (DILI): 0.398 AMES Toxicity: 0.149
Rat Oral Acute Toxicity: 0.838 Maximum Recommended Daily Dose: 0.549
Skin Sensitization: 0.058 Carcinogencity: 0.1
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.25
*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
ENC002255 0.652 D05EJG 0.403
ENC001905 0.632 D0NG7O 0.322
ENC005470 0.618 D02DMQ 0.305
ENC004934 0.571 D05EPM 0.295
ENC001912 0.571 D0K0KH 0.290
ENC004531 0.571 D00YLW 0.290
ENC000975 0.558 D0BV3J 0.285
ENC004610 0.558 D03GET 0.284
ENC001911 0.558 D0W7WC 0.280
ENC002604 0.542 D06CTE 0.279
*Note: the compound similarity was calculated by RDKIT.