Natural Product: ENC003654

NPs Basic Information

Download MOL File
Name
Pestalafuranone C
Molecular Formula C11H16O3
IUPAC Name*
3-(3-oxobutyl)-4-propyl-2H-furan-5-one
SMILES
CCCC1=C(COC1=O)CCC(=O)C
InChI
InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3
InChIKey
KWQXZFPKWWRJGW-UHFFFAOYSA-N
Synonyms
Pestalafuranone C
CAS NA
PubChem CID 139585320
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Butenolides

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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: 196.24 ALogp: 1.0
HBD: 0 HBA: 3
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 43.4 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.635

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.663 MDCK Permeability: 0.00002360
Pgp-inhibitor: 0.008 Pgp-substrate: 0.024
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.024
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.429 Plasma Protein Binding (PPB): 94.31%
Volume Distribution (VD): 1.55 Fu: 5.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.259 CYP1A2-substrate: 0.892
CYP2C19-inhibitor: 0.04 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.895
CYP2D6-inhibitor: 0.117 CYP2D6-substrate: 0.886
CYP3A4-inhibitor: 0.009 CYP3A4-substrate: 0.134

ADMET: Excretion

Clearance (CL): 12.439 Half-life (T1/2): 0.916

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.17
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.199 Maximum Recommended Daily Dose: 0.078
Skin Sensitization: 0.45 Carcinogencity: 0.871
Eye Corrosion: 0.01 Eye Irritation: 0.136
Respiratory Toxicity: 0.045
*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.