Natural Product: ENC003410

NPs Basic Information

Download MOL File
Name
Aspernolide F
Molecular Formula C26H28O7
IUPAC Name*
methyl (2R)-4-ethoxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILES
CCOC1=C([C@](OC1=O)(CC2=CC(=C(C=C2)O)CC=C(C)C)C(=O)OC)C3=CC=C(C=C3)O
InChI
InChI=1S/C26H28O7/c1-5-32-23-22(18-9-11-20(27)12-10-18)26(25(30)31-4,33-24(23)29)15-17-7-13-21(28)19(14-17)8-6-16(2)3/h6-7,9-14,27-28H,5,8,15H2,1-4H3/t26-/m1/s1
InChIKey
DQKWENVYPMUZIN-AREMUKBSSA-N
Synonyms
Aspernolide F; J3.499.305J
CAS NA
PubChem CID 132556697
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acid esters
          • Direct Parent: Fatty acid esters

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: 452.5 ALogp: 5.1
HBD: 2 HBA: 7
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 102.0 Aromatic Rings: 3
Heavy Atoms: 33 QED Weighted: 0.443

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.843 MDCK Permeability: 0.00002470
Pgp-inhibitor: 0.228 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.019 Plasma Protein Binding (PPB): 99.46%
Volume Distribution (VD): 0.491 Fu: 1.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.824 CYP1A2-substrate: 0.379
CYP2C19-inhibitor: 0.965 CYP2C19-substrate: 0.15
CYP2C9-inhibitor: 0.95 CYP2C9-substrate: 0.92
CYP2D6-inhibitor: 0.96 CYP2D6-substrate: 0.416
CYP3A4-inhibitor: 0.921 CYP3A4-substrate: 0.523

ADMET: Excretion

Clearance (CL): 12.471 Half-life (T1/2): 0.679

ADMET: Toxicity

hERG Blockers: 0.056 Human Hepatotoxicity (H-HT): 0.637
Drug-inuced Liver Injury (DILI): 0.948 AMES Toxicity: 0.086
Rat Oral Acute Toxicity: 0.359 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.083 Carcinogencity: 0.116
Eye Corrosion: 0.003 Eye Irritation: 0.131
Respiratory Toxicity: 0.012
*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.