Natural Product: ENC002733

NPs Basic Information

Download MOL File
Name
Campyrone A
Molecular Formula C13H19NO4
IUPAC Name*
N-[(1S,2S)-1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide
SMILES
CC[C@H](C)[C@@H](C1=CC(=CC(=O)O1)OC)NC(=O)C
InChI
InChI=1S/C13H19NO4/c1-5-8(2)13(14-9(3)15)11-6-10(17-4)7-12(16)18-11/h6-8,13H,5H2,1-4H3,(H,14,15)/t8-,13-/m0/s1
InChIKey
LFXMHSJWYXKODM-SDBXPKJASA-N
Synonyms
Campyrone A; ZINC49601411
CAS NA
PubChem CID 52325928
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

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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: 253.29 ALogp: 1.3
HBD: 1 HBA: 4
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 64.6 Aromatic Rings: 1
Heavy Atoms: 18 QED Weighted: 0.875

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.861 MDCK Permeability: 0.00001630
Pgp-inhibitor: 0.113 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.02 20% Bioavailability (F20%): 0.025
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.693 Plasma Protein Binding (PPB): 61.88%
Volume Distribution (VD): 0.807 Fu: 40.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.113 CYP1A2-substrate: 0.504
CYP2C19-inhibitor: 0.148 CYP2C19-substrate: 0.734
CYP2C9-inhibitor: 0.089 CYP2C9-substrate: 0.083
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.493
CYP3A4-inhibitor: 0.088 CYP3A4-substrate: 0.457

ADMET: Excretion

Clearance (CL): 6.233 Half-life (T1/2): 0.716

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.6
Drug-inuced Liver Injury (DILI): 0.279 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.072
Skin Sensitization: 0.066 Carcinogencity: 0.083
Eye Corrosion: 0.004 Eye Irritation: 0.035
Respiratory Toxicity: 0.033
*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.