Natural Product: ENC004199

NPs Basic Information

Download MOL File
Name
Violapyrone J
Molecular Formula C12H18O3
IUPAC Name*
4-hydroxy-3-methyl-6-(3-methylpentyl)pyran-2-one
SMILES
CCC(C)CCC1=CC(=C(C(=O)O1)C)O
InChI
InChI=1S/C12H18O3/c1-4-8(2)5-6-10-7-11(13)9(3)12(14)15-10/h7-8,13H,4-6H2,1-3H3
InChIKey
IHTSJVCQAKTIMC-UHFFFAOYSA-N
Synonyms
Violapyrone J
CAS NA
PubChem CID 146684366
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 210.27 ALogp: 3.0
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.828

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.6 MDCK Permeability: 0.00002290
Pgp-inhibitor: 0.001 Pgp-substrate: 0.013
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.257

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.08 Plasma Protein Binding (PPB): 95.49%
Volume Distribution (VD): 0.741 Fu: 6.27%

ADMET: Metabolism

CYP1A2-inhibitor: 0.689 CYP1A2-substrate: 0.936
CYP2C19-inhibitor: 0.208 CYP2C19-substrate: 0.808
CYP2C9-inhibitor: 0.495 CYP2C9-substrate: 0.929
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.687
CYP3A4-inhibitor: 0.024 CYP3A4-substrate: 0.198

ADMET: Excretion

Clearance (CL): 4.988 Half-life (T1/2): 0.649

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.191
Drug-inuced Liver Injury (DILI): 0.29 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.079 Maximum Recommended Daily Dose: 0.067
Skin Sensitization: 0.609 Carcinogencity: 0.419
Eye Corrosion: 0.314 Eye Irritation: 0.647
Respiratory Toxicity: 0.173
*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.