Natural Product: ENC000991

NPs Basic Information

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Name
Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Molecular Formula C7H10N2O2
IUPAC Name*
2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
C1CC2C(=O)NCC(=O)N2C1
InChI
InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)
InChIKey
OWOHLURDBZHNGG-UHFFFAOYSA-N
Synonyms
Hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 19179-12-5; Cyclo(pro-gly); 2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; Cyclo-(Pro-Gly); Cyclo(gly-pro); octahydropyrrolo[1,2-a]piperazine-1,4-dione; Cyclo(Gly-L-Pro); Cyclo(glycyl-L-prolyl); MFCD01083707; Cyclo(glycylprolyl); Cyclo-prolylglycine; Cyclo(gly-O-pro); MFCD00055967; SCHEMBL3016264; CHEMBL4564062; CHEBI:181570; HMS1629L11; HMS3604O06; NSC615303; AKOS015936158; AB89337; HY-W062171; NSC-615303; SB11359; Cyclo-Gly-Pro, >=98% (GC/HPLC); AS-50420; Pyrrolidino[1,2-a]piperazine-3,6-dione; SY007991; SY016713; DB-025064; Octahydropyrrolo[1,2-a]pyrazine-1,4-dione; CS-0054025; FT-0728029; FT-0773992; EN300-73039; P10167; Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-; A880355; J-521452; Pyrrolo(1,2-a)pyrazine-1,4-dione, hexahydro-, (S)-; Z1154665601
CAS 19179-12-5
PubChem CID 193540
ChEMBL ID CHEMBL4564062
*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: 154.17 ALogp: -0.6
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 49.4 Aromatic Rings: 2
Heavy Atoms: 11 QED Weighted: 0.515

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.872 MDCK Permeability: 0.00000708
Pgp-inhibitor: 0.003 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.06 20% Bioavailability (F20%): 0.111
30% Bioavailability (F30%): 0.25

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.987 Plasma Protein Binding (PPB): 8.19%
Volume Distribution (VD): 0.819 Fu: 86.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.191
CYP2C9-inhibitor: 0.034 CYP2C9-substrate: 0.305
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.217
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.069

ADMET: Excretion

Clearance (CL): 5.695 Half-life (T1/2): 0.697

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.386
Drug-inuced Liver Injury (DILI): 0.036 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.146 Maximum Recommended Daily Dose: 0.085
Skin Sensitization: 0.265 Carcinogencity: 0.02
Eye Corrosion: 0.005 Eye Irritation: 0.037
Respiratory Toxicity: 0.05
*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
ENC000882 1.000 D0Q5NX 0.254
ENC001820 0.524 D0Q4YK 0.234
ENC004743 0.524 D0L9ZR 0.225
ENC002258 0.524 D05QIM 0.222
ENC005409 0.468 D0E1XL 0.212
ENC005207 0.468 D00ETS 0.203
ENC005973 0.468 D0U7GK 0.200
ENC000820 0.468 D07GRH 0.197
ENC001901 0.468 D0A3ZU 0.194
ENC005480 0.458 D0N4EC 0.194
*Note: the compound similarity was calculated by RDKIT.