Natural Product: ENC004625

NPs Basic Information

Download MOL File
Name
violapyrone L
Molecular Formula C11H16O3
IUPAC Name*
4-hydroxy-3-methyl-6-pentylpyran-2-one
SMILES
CCCCCc1cc(O)c(C)c(=O)o1
InChI
InChI=1S/C11H16O3/c1-3-4-5-6-9-7-10(12)8(2)11(13)14-9/h7,12H,3-6H2,1-2H3
InChIKey
ISVSIKGZEKFBHC-UHFFFAOYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyrans
        • Subclass: Pyranones and derivatives
          • Direct Parent: Pyranones and derivatives

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: 196.25 ALogp: 2.4
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 50.4 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.752

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.624 MDCK Permeability: 0.00002560
Pgp-inhibitor: 0.001 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.171

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.094 Plasma Protein Binding (PPB): 94.84%
Volume Distribution (VD): 0.663 Fu: 7.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.82 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.701
CYP2C9-inhibitor: 0.425 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.71
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 4.152 Half-life (T1/2): 0.723

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.182
Drug-inuced Liver Injury (DILI): 0.346 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.087 Maximum Recommended Daily Dose: 0.028
Skin Sensitization: 0.651 Carcinogencity: 0.38
Eye Corrosion: 0.45 Eye Irritation: 0.928
Respiratory Toxicity: 0.118
*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.