Natural Product: ENC003744

NPs Basic Information

Download MOL File
Name
Pestalafuranone D
Molecular Formula C11H14O3
IUPAC Name*
3-[[(2R,3R)-3-methyloxiran-2-yl]methyl]-4-[(E)-prop-1-enyl]-2H-furan-5-one
SMILES
C/C=C/C1=C(COC1=O)C[C@@H]2[C@H](O2)C
InChI
InChI=1S/C11H14O3/c1-3-4-9-8(6-13-11(9)12)5-10-7(2)14-10/h3-4,7,10H,5-6H2,1-2H3/b4-3+/t7-,10-/m1/s1
InChIKey
PFFWZSSMEHECNX-VGVKBVLKSA-N
Synonyms
Pestalafuranone D
CAS NA
PubChem CID 139587431
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: 194.23 ALogp: 1.2
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 38.8 Aromatic Rings: 2
Heavy Atoms: 14 QED Weighted: 0.51

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.638 MDCK Permeability: 0.00002240
Pgp-inhibitor: 0 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.236

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.209 Plasma Protein Binding (PPB): 95.04%
Volume Distribution (VD): 2.251 Fu: 3.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.219 CYP1A2-substrate: 0.352
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.353
CYP2C9-inhibitor: 0.042 CYP2C9-substrate: 0.524
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.763
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.29

ADMET: Excretion

Clearance (CL): 10.508 Half-life (T1/2): 0.751

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.773
Drug-inuced Liver Injury (DILI): 0.2 AMES Toxicity: 0.106
Rat Oral Acute Toxicity: 0.942 Maximum Recommended Daily Dose: 0.259
Skin Sensitization: 0.836 Carcinogencity: 0.891
Eye Corrosion: 0.049 Eye Irritation: 0.59
Respiratory Toxicity: 0.922
*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.