Natural Product: ENC001997

NPs Basic Information

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Name
Deoxymutaaspergillic acid
Molecular Formula C11H18N2O
IUPAC Name*
3-(2-methylpropyl)-6-propan-2-yl-1H-pyrazin-2-one
SMILES
CC(C)CC1=NC=C(NC1=O)C(C)C
InChI
InChI=1S/C11H18N2O/c1-7(2)5-9-11(14)13-10(6-12-9)8(3)4/h6-8H,5H2,1-4H3,(H,13,14)
InChIKey
VRFLYCYGTDKKKO-UHFFFAOYSA-N
Synonyms
Deoxymutaaspergillic acid; Aflatoxin b-2'; 0C9LJ2USYB; Pyrazinol, 3-isobutyl-6-isopropyl-; 6-(1-Methylethyl)-3-(2-methylpropyl)-2(1H)-pyrazinone; 2(1H)-Pyrazinone, 6-(1-methylethyl)-3-(2-methylpropyl)-; 22318-05-4; UNII-0C9LJ2USYB; Dideoxymutaaspergillic acid; Q27896858
CAS 22318-05-4
PubChem CID 10285858
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Diazines
        • Subclass: Pyrazines
          • Direct Parent: Pyrazines

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: 194.27 ALogp: 1.7
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 41.5 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.804

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.597 MDCK Permeability: 0.00002580
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.038
30% Bioavailability (F30%): 0.101

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.842 Plasma Protein Binding (PPB): 76.18%
Volume Distribution (VD): 1.148 Fu: 15.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.441 CYP1A2-substrate: 0.899
CYP2C19-inhibitor: 0.518 CYP2C19-substrate: 0.717
CYP2C9-inhibitor: 0.303 CYP2C9-substrate: 0.935
CYP2D6-inhibitor: 0.054 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.039 CYP3A4-substrate: 0.273

ADMET: Excretion

Clearance (CL): 6.577 Half-life (T1/2): 0.663

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.324
Drug-inuced Liver Injury (DILI): 0.965 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.636 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.052 Carcinogencity: 0.347
Eye Corrosion: 0.006 Eye Irritation: 0.409
Respiratory Toxicity: 0.861
*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
ENC000343 0.463 D0A3HB 0.268
ENC002473 0.429 D0R1QE 0.262
ENC003436 0.310 D03QJL 0.258
ENC004719 0.298 D02EZM 0.236
ENC002212 0.274 D0R2KF 0.222
ENC000990 0.274 D0I0DS 0.220
ENC000187 0.265 D0S5WG 0.220
ENC001136 0.259 D04QJD 0.220
ENC004273 0.258 D05MFA 0.217
ENC000470 0.255 D0R6BR 0.215
*Note: the compound similarity was calculated by RDKIT.