Natural Product: ENC003681

NPs Basic Information

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Name
Pestalafuranone E
Molecular Formula C12H18O3
IUPAC Name*
3-[[(2R,3R)-2,3-dimethyloxiran-2-yl]methyl]-4-propyl-2H-furan-5-one
SMILES
CCCC1=C(COC1=O)C[C@@]2([C@H](O2)C)C
InChI
InChI=1S/C12H18O3/c1-4-5-10-9(7-14-11(10)13)6-12(3)8(2)15-12/h8H,4-7H2,1-3H3/t8-,12-/m1/s1
InChIKey
HGCDQKTVALTDFU-PRHODGIISA-N
Synonyms
Pestalafuranone E
CAS NA
PubChem CID 139586151
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: 210.27 ALogp: 1.7
HBD: 0 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 38.8 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.529

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.603 MDCK Permeability: 0.00002560
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.139

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.322 Plasma Protein Binding (PPB): 95.01%
Volume Distribution (VD): 2.517 Fu: 4.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.185 CYP1A2-substrate: 0.642
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.339
CYP2C9-inhibitor: 0.064 CYP2C9-substrate: 0.722
CYP2D6-inhibitor: 0.05 CYP2D6-substrate: 0.729
CYP3A4-inhibitor: 0.021 CYP3A4-substrate: 0.19

ADMET: Excretion

Clearance (CL): 8.895 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.375
Drug-inuced Liver Injury (DILI): 0.123 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.684 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.389 Carcinogencity: 0.747
Eye Corrosion: 0.005 Eye Irritation: 0.087
Respiratory Toxicity: 0.703
*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.