Natural Product: ENC000904

NPs Basic Information

Download MOL File
Name
3-Isopropyl-6-methyl-2,5-dioxopiperazine
Molecular Formula C8H14N2O2
IUPAC Name*
3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILES
CC1C(=O)NC(C(=O)N1)C(C)C
InChI
InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11)
InChIKey
ORLDMMKUTCCBSM-UHFFFAOYSA-N
Synonyms
(3xi,6xi)-Cyclo(alanylvalyl); 3-Isopropyl-6-methyl-2,5-dioxopiperazine; 3-methyl-6-propan-2-ylpiperazine-2,5-dione; SCHEMBL16431637; DTXSID50934240; CHEBI:186810; AKOS012403655; SB45046; 2,5-dioxo-3-isopropyl-6-methylpiperazine; 3-Isopropyl-6-methyl-2,5-piperazinedione; 3-Isopropyl-6-methyl-2,5-piperazinedione #; 3-methyl-6-(propan-2-yl)piperazine-2,5-dione; 3-METHYL-6-ISOPROPYL-2,5-PIPERADINEDIONE; 2,5-Piperazinedione, 3-methyl-6-(1-methylethyl)-; 3-Methyl-6-(propan-2-yl)-3,6-dihydropyrazine-2,5-diol
CAS 15136-26-2
PubChem CID 139895
ChEMBL ID NA
*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: 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: 170.21 ALogp: 0.5
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.585

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.054 MDCK Permeability: 0.00000610
Pgp-inhibitor: 0 Pgp-substrate: 0.287
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.961 Plasma Protein Binding (PPB): 12.00%
Volume Distribution (VD): 0.756 Fu: 77.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.088
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.261
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.079
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.015 CYP3A4-substrate: 0.214

ADMET: Excretion

Clearance (CL): 4.524 Half-life (T1/2): 0.731

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.267
Drug-inuced Liver Injury (DILI): 0.149 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.048 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.052 Carcinogencity: 0.023
Eye Corrosion: 0.004 Eye Irritation: 0.028
Respiratory Toxicity: 0.083
*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
ENC001136 0.634 D0L7LC 0.240
ENC002257 0.625 D0R6BR 0.237
ENC002255 0.446 D0A4JK 0.228
ENC002604 0.431 D05TMQ 0.228
ENC005246 0.431 D05OQJ 0.226
ENC001901 0.408 D01HNL 0.224
ENC005409 0.408 D05BQK 0.217
ENC005207 0.408 D0F0YZ 0.217
ENC005973 0.408 D00MYT 0.217
ENC000820 0.408 D0R2KF 0.206
*Note: the compound similarity was calculated by RDKIT.