Natural Product: ENC001136

NPs Basic Information

Download MOL File
Name
Valylvaline anhydride
Molecular Formula C10H18N2O2
IUPAC Name*
3,6-di(propan-2-yl)piperazine-2,5-dione
SMILES
CC(C)C1C(=O)NC(C(=O)N1)C(C)C
InChI
InChI=1S/C10H18N2O2/c1-5(2)7-9(13)12-8(6(3)4)10(14)11-7/h5-8H,1-4H3,(H,11,14)(H,12,13)
InChIKey
QGMAWEIDGADSAC-UHFFFAOYSA-N
Synonyms
Valylvaline anhydride; 5625-44-5; 3,6-di(propan-2-yl)piperazine-2,5-dione; 3,6-Diisopropyl-2,5-piperazinedione; Cyclo(L-Val-L-Val); L-Valyl-valine anhydride; 2,5-Piperazinedione, 3,6-bis(1-methylethyl)-; SCHEMBL6439632; DTXSID00971680; 3,6-Diisopropylpiperazin-2,5-dione; 3,6-diisopropylpiperazine-2,5-dione; AKOS006281827; 3,6-diisopropylpipera-zine-2,5-dione; 3,6-Diisopropyl-2,5-piperazinedione #; (l,l)-cis-3,6-Diisopropylpiperazine-2,5-dione; 3,6-Di(propan-2-yl)-3,6-dihydropyrazine-2,5-diol; 2,5 Piperazinedione, 3,6-bis(1-methylethyl)-, (35)-trans-
CAS 5625-44-5
PubChem CID 519728
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: 198.26 ALogp: 1.4
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.685

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.856 MDCK Permeability: 0.00000673
Pgp-inhibitor: 0 Pgp-substrate: 0.37
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.082
30% Bioavailability (F30%): 0.063

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.932 Plasma Protein Binding (PPB): 41.67%
Volume Distribution (VD): 0.786 Fu: 52.72%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.084
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.714
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.087
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.128
CYP3A4-inhibitor: 0.045 CYP3A4-substrate: 0.268

ADMET: Excretion

Clearance (CL): 4.907 Half-life (T1/2): 0.728

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.308
Drug-inuced Liver Injury (DILI): 0.24 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.155 Maximum Recommended Daily Dose: 0.017
Skin Sensitization: 0.039 Carcinogencity: 0.035
Eye Corrosion: 0.004 Eye Irritation: 0.018
Respiratory Toxicity: 0.092
*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
ENC000904 0.634 D0L7LC 0.314
ENC000990 0.444 D0R6BR 0.219
ENC002212 0.444 D0B2OT 0.212
ENC002255 0.410 D05TMQ 0.210
ENC002257 0.400 D0A4JK 0.210
ENC002604 0.397 D0A3HB 0.207
ENC005246 0.397 D01HNL 0.204
ENC001901 0.370 D00MYT 0.200
ENC005409 0.370 D0F0YZ 0.200
ENC005973 0.370 D05BQK 0.200
*Note: the compound similarity was calculated by RDKIT.