Natural Product: ENC006096

NPs Basic Information

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Name
5-hydroxy-4-oxo-4H-pyran-2-ethyl formate
Molecular Formula C8H8O5
IUPAC Name*
ethyl5-hydroxy-4-oxopyran-2-carboxylate
SMILES
CCOC(=O)c1cc(=O)c(O)co1
InChI
InChI=1S/C8H8O5/c1-2-12-8(11)7-3-5(9)6(10)4-13-7/h3-4,10H,2H2,1H3
InChIKey
MBSTYAYGWHEPPL-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 184.15 ALogp: 0.5
HBD: 1 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 76.7 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.691

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.559 MDCK Permeability: 0.00002180
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.116
30% Bioavailability (F30%): 0.762

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.444 Plasma Protein Binding (PPB): 79.61%
Volume Distribution (VD): 0.557 Fu: 34.70%

ADMET: Metabolism

CYP1A2-inhibitor: 0.89 CYP1A2-substrate: 0.25
CYP2C19-inhibitor: 0.246 CYP2C19-substrate: 0.065
CYP2C9-inhibitor: 0.12 CYP2C9-substrate: 0.701
CYP2D6-inhibitor: 0.08 CYP2D6-substrate: 0.309
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.166

ADMET: Excretion

Clearance (CL): 10.978 Half-life (T1/2): 0.901

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.263 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.061 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.107 Carcinogencity: 0.445
Eye Corrosion: 0.064 Eye Irritation: 0.972
Respiratory Toxicity: 0.111
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.