Natural Product: ENC001820

NPs Basic Information

Download MOL File
Name
Cyclo-Ala-Pro-diketopiperazine
Molecular Formula C8H12N2O2
IUPAC Name*
3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CC1C(=O)N2CCCC2C(=O)N1
InChI
InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)
InChIKey
WSLYCILIEOFQPK-UHFFFAOYSA-N
Synonyms
65556-33-4; Cyclo-Ala-Pro-diketopiperazine; Cyclo(Pro-Ala); Cyclo(Val-Hpro); 3-Methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione; PYRROLO[1,2-A]PYRAZINE-1,4-DIONE, HEXAHYDRO-3-METHYL- (9CI); L,L-Cyclo(prolylalanyl); SCHEMBL14952817; DTXSID90423885; AKOS015936159; FT-0777788; EN300-76315; 3-Methyloctahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-Methyl-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione; Z1187847304
CAS 65556-33-4
PubChem CID 6428987
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: 168.19 ALogp: -0.2
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.551

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.969 MDCK Permeability: 0.00002490
Pgp-inhibitor: 0.002 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.033 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.902 Plasma Protein Binding (PPB): 9.53%
Volume Distribution (VD): 0.714 Fu: 81.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.308
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.339
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.23
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.117

ADMET: Excretion

Clearance (CL): 5.214 Half-life (T1/2): 0.733

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.678
Drug-inuced Liver Injury (DILI): 0.114 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.054 Maximum Recommended Daily Dose: 0.061
Skin Sensitization: 0.181 Carcinogencity: 0.014
Eye Corrosion: 0.004 Eye Irritation: 0.041
Respiratory Toxicity: 0.053
*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
ENC004743 1.000 D0Q5NX 0.246
ENC002258 1.000 D05QIM 0.236
ENC005973 0.651 D02IIW 0.214
ENC005207 0.651 D0I0EG 0.207
ENC005409 0.651 D0E1XL 0.204
ENC004972 0.609 D0G6AB 0.203
ENC001907 0.609 D0N4EC 0.202
ENC005708 0.609 D0Q4YK 0.200
ENC005974 0.609 D00ETS 0.197
ENC005483 0.545 D05OQJ 0.196
*Note: the compound similarity was calculated by RDKIT.