Natural Product: ENC004559

NPs Basic Information

Download MOL File
Name
Diapopyrone
Molecular Formula C12H18O4
IUPAC Name*
4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
SMILES
Cc1c(O)cc(CCC(C)C(C)O)oc1=O
InChI
InChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3
InChIKey
MZDJFOCIYDBQGO-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

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: 226.27 ALogp: 1.6
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 70.7 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.825

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.601 MDCK Permeability: 0.00002770
Pgp-inhibitor: 0 Pgp-substrate: 0.475
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.576

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.143 Plasma Protein Binding (PPB): 92.66%
Volume Distribution (VD): 0.474 Fu: 10.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.626 CYP1A2-substrate: 0.949
CYP2C19-inhibitor: 0.212 CYP2C19-substrate: 0.8
CYP2C9-inhibitor: 0.303 CYP2C9-substrate: 0.938
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.857
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.349

ADMET: Excretion

Clearance (CL): 8.73 Half-life (T1/2): 0.783

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.486
Drug-inuced Liver Injury (DILI): 0.554 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.051 Maximum Recommended Daily Dose: 0.042
Skin Sensitization: 0.26 Carcinogencity: 0.041
Eye Corrosion: 0.016 Eye Irritation: 0.184
Respiratory Toxicity: 0.028
*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.