Natural Product: ENC001042

NPs Basic Information

Download MOL File
Name
Pyrazino[1,2-a]indole-1,4-dione, 2,3-dihydro-2-methyl-3-methylene-
Molecular Formula C13H10N2O2
IUPAC Name*
2-methyl-3-methylidenepyrazino[1,2-a]indole-1,4-dione
SMILES
CN1C(=C)C(=O)N2C3=CC=CC=C3C=C2C1=O
InChI
InChI=1S/C13H10N2O2/c1-8-12(16)15-10-6-4-3-5-9(10)7-11(15)13(17)14(8)2/h3-7H,1H2,2H3
InChIKey
SYXZMNNRTIHJKB-UHFFFAOYSA-N
Synonyms
19079-11-9; NSC175900; Pyrazino[1,2-a]indole-1,4-dione, 2,3-dihydro-2-methyl-3-methylene-; 2-methyl-3-methylidenepyrazino[1,2-a]indole-1,4-dione; DTXSID90306366; NSC-175900; Pyrazino[1,4-dione, 2,3-dihydro-2-methyl-3-methylene-; 2,3-Dihydro-2-methyl-3-methylenepyrazino[1,2-a]indole-1,4-dione; 1,2,3,4-tetrahydro-2-methyl-3-methylene-1,4-dioxopyrazino[1,2-a]indole; 2-Methyl-3-methylene-2,3-dihydropyrazino[1,2-a]indole-1,4-dione #
CAS 19079-11-9
PubChem CID 300706
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrrolopyrazines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Pyrrolopyrazines

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: 226.23 ALogp: 2.1
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 42.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.086 MDCK Permeability: 0.00002660
Pgp-inhibitor: 0.003 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.938 Plasma Protein Binding (PPB): 81.43%
Volume Distribution (VD): 0.985 Fu: 9.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.978 CYP1A2-substrate: 0.341
CYP2C19-inhibitor: 0.336 CYP2C19-substrate: 0.587
CYP2C9-inhibitor: 0.205 CYP2C9-substrate: 0.161
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.298
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.302

ADMET: Excretion

Clearance (CL): 6.473 Half-life (T1/2): 0.673

ADMET: Toxicity

hERG Blockers: 0.023 Human Hepatotoxicity (H-HT): 0.084
Drug-inuced Liver Injury (DILI): 0.09 AMES Toxicity: 0.911
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.9
Skin Sensitization: 0.124 Carcinogencity: 0.97
Eye Corrosion: 0.003 Eye Irritation: 0.522
Respiratory Toxicity: 0.163
*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
ENC002809 0.407 D03GET 0.339
ENC002158 0.382 D06BYV 0.323
ENC000732 0.362 D08EOD 0.313
ENC004693 0.355 D06IXT 0.310
ENC004686 0.355 D06GKN 0.310
ENC004684 0.346 D0K7WK 0.310
ENC002566 0.342 D07RGW 0.300
ENC004688 0.342 D08UMH 0.297
ENC004691 0.342 D05EPM 0.290
ENC000667 0.315 D04ACW 0.286
*Note: the compound similarity was calculated by RDKIT.