Natural Product: ENC004144

NPs Basic Information

Download MOL File
Name
Asperetide
Molecular Formula C13H14O3
IUPAC Name*
(3S)-3-but-3-enyl-7-methoxy-3H-2-benzofuran-1-one
SMILES
COC1=CC=CC2=C1C(=O)O[C@H]2CCC=C
InChI
InChI=1S/C13H14O3/c1-3-4-7-10-9-6-5-8-11(15-2)12(9)13(14)16-10/h3,5-6,8,10H,1,4,7H2,2H3/t10-/m0/s1
InChIKey
PZUFYUXNVZQDTO-JTQLQIEISA-N
Synonyms
Asperetide
CAS NA
PubChem CID 146684063
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

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: 218.25 ALogp: 2.8
HBD: 0 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.591 MDCK Permeability: 0.00002610
Pgp-inhibitor: 0.201 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.066

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.384 Plasma Protein Binding (PPB): 83.71%
Volume Distribution (VD): 1.088 Fu: 11.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.877 CYP1A2-substrate: 0.947
CYP2C19-inhibitor: 0.879 CYP2C19-substrate: 0.816
CYP2C9-inhibitor: 0.499 CYP2C9-substrate: 0.93
CYP2D6-inhibitor: 0.129 CYP2D6-substrate: 0.912
CYP3A4-inhibitor: 0.788 CYP3A4-substrate: 0.313

ADMET: Excretion

Clearance (CL): 10 Half-life (T1/2): 0.189

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.095
Drug-inuced Liver Injury (DILI): 0.223 AMES Toxicity: 0.829
Rat Oral Acute Toxicity: 0.464 Maximum Recommended Daily Dose: 0.191
Skin Sensitization: 0.818 Carcinogencity: 0.8
Eye Corrosion: 0.675 Eye Irritation: 0.98
Respiratory Toxicity: 0.804
*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.