Natural Product: ENC002477

NPs Basic Information

Download MOL File
Name
Stemphypyrone
Molecular Formula C12H16O4
IUPAC Name*
6-[(E)-4-hydroxypent-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILES
CC1=C(C=C(OC1=O)/C(=C/C(C)O)/C)OC
InChI
InChI=1S/C12H16O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6,8,13H,1-4H3/b7-5+
InChIKey
FXQRSXWMFRVMOS-FNORWQNLSA-N
Synonyms
Stemphypyrone; stemphpyrone; CHEMBL560246; ACon1_002395; NCGC00169886-01; BRD-A13405028-001-01-9
CAS NA
PubChem CID 24041595
ChEMBL ID CHEMBL560246
*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

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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: 224.25 ALogp: 1.6
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.856

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.698 MDCK Permeability: 0.00002980
Pgp-inhibitor: 0.002 Pgp-substrate: 0.028
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.871

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.351 Plasma Protein Binding (PPB): 77.89%
Volume Distribution (VD): 0.9 Fu: 30.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.904 CYP1A2-substrate: 0.92
CYP2C19-inhibitor: 0.579 CYP2C19-substrate: 0.83
CYP2C9-inhibitor: 0.223 CYP2C9-substrate: 0.657
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.656
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.383

ADMET: Excretion

Clearance (CL): 6.135 Half-life (T1/2): 0.732

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.445
Drug-inuced Liver Injury (DILI): 0.637 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.126 Maximum Recommended Daily Dose: 0.141
Skin Sensitization: 0.097 Carcinogencity: 0.349
Eye Corrosion: 0.069 Eye Irritation: 0.562
Respiratory Toxicity: 0.059
*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.