Natural Product: ENC000678

NPs Basic Information

Download MOL File
Name
2H-Pyran-2-one
Molecular Formula C5H4O2
IUPAC Name*
pyran-2-one
SMILES
C1=CC(=O)OC=C1
InChI
InChI=1S/C5H4O2/c6-5-3-1-2-4-7-5/h1-4H
InChIKey
ZPSJGADGUYYRKE-UHFFFAOYSA-N
Synonyms
2H-Pyran-2-one; alpha-Pyrone; 504-31-4; pyran-2-one; Pyranone; 2-Pyranone; 2-Pyrone; Coumalin; Pyrone; a-pyrone; .alpha.-Pyrone; 2-oxo-2H-pyran; CHEMBL1934663; CHEBI:37965; 8WW45I202V; oxidopyrylium; UNII-8WW45I202V; EINECS 207-990-5; 2H-Pyrane-2-one; 1,2-Pyrone; 2H-Pyran, 2-oxo-; 2H-Pyran-2-one, 90%; DTXSID50198441; ZINC1846601; BDBM50360796; GEO-04164; MFCD00006639; CS-W013734; AS-56552; DB-051773; FT-0622198; P1183; 2H-Pyran-2-one, technical, >=90% (GC); 5-hydroxy-2,4-pentadienoic acid delta-lactone; F16388; 5-hydroxy-2,4-pentadienoic acid delta -lactone; A828125; Q209475; 2,4-Pentadienoic acid, 5-hydroxy-, .delta.-lactone
CAS 504-31-4
PubChem CID 68154
ChEMBL ID CHEMBL1934663
*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: 96.08 ALogp: 0.8
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 7 QED Weighted: 0.483

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.308 MDCK Permeability: 0.00003240
Pgp-inhibitor: 0 Pgp-substrate: 0.37
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.655
30% Bioavailability (F30%): 0.261

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.36 Plasma Protein Binding (PPB): 72.93%
Volume Distribution (VD): 1.079 Fu: 40.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.741 CYP1A2-substrate: 0.511
CYP2C19-inhibitor: 0.135 CYP2C19-substrate: 0.09
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.113
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.408
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.227

ADMET: Excretion

Clearance (CL): 10.055 Half-life (T1/2): 0.822

ADMET: Toxicity

hERG Blockers: 0.141 Human Hepatotoxicity (H-HT): 0.081
Drug-inuced Liver Injury (DILI): 0.214 AMES Toxicity: 0.068
Rat Oral Acute Toxicity: 0.867 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.209 Carcinogencity: 0.874
Eye Corrosion: 0.989 Eye Irritation: 0.995
Respiratory Toxicity: 0.883
*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
ENC000190 0.379 D0X9RY 0.286
ENC000675 0.368 D07HBX 0.270
ENC000480 0.355 D0D5GG 0.267
ENC000162 0.355 D05OIS 0.265
ENC000025 0.333 D03GET 0.244
ENC000189 0.333 D01ZJK 0.244
ENC000243 0.333 D06DLI 0.239
ENC000681 0.324 D0R1CR 0.233
ENC001133 0.324 D05BMG 0.231
ENC002806 0.317 D0T3LF 0.231
*Note: the compound similarity was calculated by RDKIT.