Natural Product: ENC001901

NPs Basic Information

Download MOL File
Name
cyclo(L-Pro-L-Val)
Molecular Formula C10H16N2O2
IUPAC Name*
(3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC(C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N1
InChI
InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
InChIKey
XLUAWXQORJEMBD-YUMQZZPRSA-N
Synonyms
2854-40-2; cyclo(L-Pro-L-Val); Cyclo(-Pro-Val); cyclo(l-prolyl-l-valyl); CHEBI:69439; (3S,8aS)-3-Isopropylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; (3S,8aS)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)-, (3S,8aS)-; cyclo(L-val-L-pro); Cyclo(L-Pro-L-Val-); CHEMBL499570; SCHEMBL2042324; DTXSID40426301; BDBM163711; ZINC1564489; Cyclo L-Pro-L-Val (Fr. 2-1); MFCD03093469; AKOS006276364; EN300-2827110; J-017121; Q27137780; (3S,8aS)-3-(propan-2-yl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
CAS 2854-40-2
PubChem CID 6992261
ChEMBL ID CHEMBL499570
*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: 196.25 ALogp: 0.8
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.665

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00000872
Pgp-inhibitor: 0.001 Pgp-substrate: 0.03
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.948 Plasma Protein Binding (PPB): 28.74%
Volume Distribution (VD): 0.772 Fu: 69.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.753
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.48
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.208
CYP3A4-inhibitor: 0.026 CYP3A4-substrate: 0.312

ADMET: Excretion

Clearance (CL): 6.438 Half-life (T1/2): 0.764

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.687
Drug-inuced Liver Injury (DILI): 0.257 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.286 Maximum Recommended Daily Dose: 0.037
Skin Sensitization: 0.082 Carcinogencity: 0.028
Eye Corrosion: 0.004 Eye Irritation: 0.021
Respiratory Toxicity: 0.046
*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
ENC005207 1.000 D02IIW 0.233
ENC005973 1.000 D0Q5NX 0.230
ENC005409 1.000 D0I0EG 0.230
ENC004972 0.756 D0S8LV 0.220
ENC005974 0.681 D0R2KF 0.219
ENC005708 0.681 D04CSZ 0.218
ENC001907 0.681 D05QIM 0.217
ENC002258 0.651 D0E1XL 0.207
ENC004743 0.651 D0N4EC 0.204
ENC000991 0.468 D0P7VJ 0.203
*Note: the compound similarity was calculated by RDKIT.