Natural Product: ENC002255

NPs Basic Information

Download MOL File
Name
Cyclo-(L-Val-L-Phe)
Molecular Formula C14H18N2O2
IUPAC Name*
(3S,6S)-3-benzyl-6-propan-2-ylpiperazine-2,5-dione
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
InChI
InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)/t11-,12-/m0/s1
InChIKey
OQQPOHUVAQPSHJ-RYUDHWBXSA-N
Synonyms
Cyclo-(L-Val-L-Phe); 35590-86-4; cyclo(L-Phe-L-Val); (3S,6S)-3-benzyl-6-propan-2-ylpiperazine-2,5-dione; 3S-(1-methylethyl)-6S-(phenylmethyl)-2,5-piperazinedione; Cyclo(Val-Phe-); Cyclo-(L-Phe-L-Val); CHEMBL503815; ZINC5761413; (3S,6S)-3-benzyl-6-isopropyl-piperazine-2,5-dione; (3S,6S)-3-benzyl-6-(propan-2-yl)piperazine-2,5-dione
CAS NA
PubChem CID 13783105
ChEMBL ID CHEMBL503815
*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: 246.3 ALogp: 2.0
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 58.2 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.844

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.698 MDCK Permeability: 0.00005600
Pgp-inhibitor: 0.001 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.806 Plasma Protein Binding (PPB): 67.01%
Volume Distribution (VD): 0.623 Fu: 26.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.085
CYP2C19-inhibitor: 0.167 CYP2C19-substrate: 0.488
CYP2C9-inhibitor: 0.095 CYP2C9-substrate: 0.262
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.201
CYP3A4-inhibitor: 0.237 CYP3A4-substrate: 0.308

ADMET: Excretion

Clearance (CL): 4.207 Half-life (T1/2): 0.691

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.466
Drug-inuced Liver Injury (DILI): 0.299 AMES Toxicity: 0.166
Rat Oral Acute Toxicity: 0.578 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.049 Carcinogencity: 0.073
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.041
*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
ENC001909 0.746 D05EPM 0.373
ENC005246 0.672 D0P6UB 0.373
ENC002604 0.672 D0T3LF 0.368
ENC004711 0.652 D05BMG 0.368
ENC001910 0.576 D07RGW 0.343
ENC002149 0.506 D0U5RT 0.338
ENC005484 0.500 D0U0RZ 0.333
ENC004822 0.500 D0Y7RW 0.329
ENC000825 0.500 D06BYV 0.328
ENC005971 0.500 D0S2UG 0.328
*Note: the compound similarity was calculated by RDKIT.