Natural Product: ENC003135

NPs Basic Information

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Name
2-Methyl-3-benzylidene-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4(2H,3H)-dione
Molecular Formula C15H16N2O2
IUPAC Name*
(3Z)-3-benzylidene-2-methyl-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES
CN1/C(=C\C2=CC=CC=C2)/C(=O)N3CCCC3C1=O
InChI
InChI=1S/C15H16N2O2/c1-16-13(10-11-6-3-2-4-7-11)15(19)17-9-5-8-12(17)14(16)18/h2-4,6-7,10,12H,5,8-9H2,1H3/b13-10-
InChIKey
SNYXWODAEROITA-RAXLEYEMSA-N
Synonyms
CHEMBL4872269; 3-benzylidene-2-methylhexahydropyrrolo [1,2-a] pyrazine-1,4-dione; 2-Methyl-3-benzylidene-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-1,4(2H,3H)-dione
CAS NA
PubChem CID 101115021
ChEMBL ID CHEMBL4872269
*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: 256.3 ALogp: 1.7
HBD: 0 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.6 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.721

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.61 MDCK Permeability: 0.00003300
Pgp-inhibitor: 0.016 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.06 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.124

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.979 Plasma Protein Binding (PPB): 71.89%
Volume Distribution (VD): 0.514 Fu: 18.50%

ADMET: Metabolism

CYP1A2-inhibitor: 0.426 CYP1A2-substrate: 0.696
CYP2C19-inhibitor: 0.393 CYP2C19-substrate: 0.837
CYP2C9-inhibitor: 0.186 CYP2C9-substrate: 0.207
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.211
CYP3A4-inhibitor: 0.087 CYP3A4-substrate: 0.531

ADMET: Excretion

Clearance (CL): 3.801 Half-life (T1/2): 0.441

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.867
Drug-inuced Liver Injury (DILI): 0.739 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.265 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.296 Carcinogencity: 0.653
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.027
*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
ENC005322 0.515 D06BYV 0.409
ENC005971 0.472 D08EOD 0.357
ENC001087 0.472 D05EPM 0.333
ENC005484 0.472 D04ACW 0.333
ENC000825 0.472 D07RGW 0.324
ENC002980 0.452 D08UMH 0.321
ENC004695 0.452 D0L1WV 0.321
ENC004694 0.452 D03KOZ 0.318
ENC004892 0.425 D0R6RO 0.314
ENC005321 0.408 D05ZIK 0.314
*Note: the compound similarity was calculated by RDKIT.