Natural Product: ENC001342

NPs Basic Information

Download MOL File
Name
3-Methoxy-2-methyl-4H-pyran-4-one
Molecular Formula C7H8O3
IUPAC Name*
3-methoxy-2-methylpyran-4-one
SMILES
CC1=C(C(=O)C=CO1)OC
InChI
InChI=1S/C7H8O3/c1-5-7(9-2)6(8)3-4-10-5/h3-4H,1-2H3
InChIKey
NGGPLHHTRNJSDT-UHFFFAOYSA-N
Synonyms
3-Methoxy-2-methyl-4H-pyran-4-one; 4780-14-7; 3-methoxy-2-methylpyran-4-one; 4H-Pyran-4-one, 3-methoxy-2-methyl-; 2-Methyl-3-methoxy-4H-pyran-4-one; 3-methoxy-2-methyl-4-pyrone; 3-Methoxy-2-Methyl-pyran-4-one; SCHEMBL7100551; 3-Methoxy-2-methyl-4-pyranone; DTXSID10343137; ALBB-027294; MFCD14553191; ZINC32179613; AKOS015995164; 3-Methoxy-2-methyl-4H-pyran-4-one #; LS-09349; CS-0153636; D82596; EN300-129191
CAS 4780-14-7
PubChem CID 587693
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 140.14 ALogp: 0.7
HBD: 0 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.591

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.463 MDCK Permeability: 0.00002760
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.724 Plasma Protein Binding (PPB): 76.43%
Volume Distribution (VD): 1.309 Fu: 35.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.672 CYP1A2-substrate: 0.881
CYP2C19-inhibitor: 0.284 CYP2C19-substrate: 0.865
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.653
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.742
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.453

ADMET: Excretion

Clearance (CL): 7.028 Half-life (T1/2): 0.792

ADMET: Toxicity

hERG Blockers: 0.123 Human Hepatotoxicity (H-HT): 0.152
Drug-inuced Liver Injury (DILI): 0.154 AMES Toxicity: 0.202
Rat Oral Acute Toxicity: 0.699 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.443 Carcinogencity: 0.845
Eye Corrosion: 0.223 Eye Irritation: 0.861
Respiratory Toxicity: 0.757
*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
ENC000292 0.545 D0G4KG 0.356
ENC003235 0.333 D08SKH 0.327
ENC000078 0.327 D0N0OU 0.293
ENC006095 0.326 D0E9CD 0.239
ENC006031 0.321 D0X0RI 0.216
ENC005716 0.308 D06GCK 0.215
ENC005717 0.308 D0L1WV 0.206
ENC004675 0.296 D0S5CH 0.200
ENC001623 0.291 D02DPU 0.200
ENC000172 0.286 D07PAO 0.197
*Note: the compound similarity was calculated by RDKIT.