Natural Product: ENC000243

NPs Basic Information

Download MOL File
Name
4H-Pyran-4-one
Molecular Formula C5H4O2
IUPAC Name*
pyran-4-one
SMILES
C1=COC=CC1=O
InChI
InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
InChIKey
CVQUWLDCFXOXEN-UHFFFAOYSA-N
Synonyms
4H-PYRAN-4-ONE; 108-97-4; Pyran-4-one; gamma-Pyrone; 4-Pyrone; .gamma.-Pyrone; 4-oxo-4H-pyran; UJ7X07IM7Z; 4-Pyranone; UNII-UJ7X07IM7Z; EINECS 203-634-8; 4-oxo-1H-pyran; 4H-pyran-4-on; 4H-Pyran, 4-oxo-; CHEBI:37966; 4H-Pyran-4-one, >=98%; DTXSID20148352; ZINC2041085; MFCD00006576; AKOS016008736; AS-56532; DB-040854; CS-0108723; FT-0626622; EN300-49123; J-002217; Q3411301; Z586248016
CAS 108-97-4
PubChem CID 7968
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: 96.08 ALogp: 0.1
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: -4.269 MDCK Permeability: 0.00003100
Pgp-inhibitor: 0 Pgp-substrate: 0.044
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.947 Plasma Protein Binding (PPB): 83.06%
Volume Distribution (VD): 1.637 Fu: 39.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.724 CYP1A2-substrate: 0.382
CYP2C19-inhibitor: 0.161 CYP2C19-substrate: 0.141
CYP2C9-inhibitor: 0.018 CYP2C9-substrate: 0.097
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.51
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.191

ADMET: Excretion

Clearance (CL): 8.795 Half-life (T1/2): 0.757

ADMET: Toxicity

hERG Blockers: 0.071 Human Hepatotoxicity (H-HT): 0.122
Drug-inuced Liver Injury (DILI): 0.402 AMES Toxicity: 0.117
Rat Oral Acute Toxicity: 0.866 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.182 Carcinogencity: 0.941
Eye Corrosion: 0.935 Eye Irritation: 0.993
Respiratory Toxicity: 0.972
*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
ENC000678 0.333 D0X9RY 0.216
ENC005617 0.271 D08ZEB 0.214
ENC000675 0.268 D0D5GG 0.213
ENC000681 0.256 D08YIN 0.212
ENC000190 0.250 D07HBX 0.205
ENC000025 0.238 D09XQF 0.200
ENC000038 0.238 D08SKH 0.200
ENC000480 0.235 D03UOT 0.200
ENC000162 0.235 D05OIS 0.194
ENC000012 0.229 D03GET 0.191
*Note: the compound similarity was calculated by RDKIT.