Natural Product: ENC001650

NPs Basic Information

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Name
Nectriapyrone
Molecular Formula C11H14O3
IUPAC Name*
6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILES
C/C=C(\C)/C1=CC(=C(C(=O)O1)C)OC
InChI
InChI=1S/C11H14O3/c1-5-7(2)9-6-10(13-4)8(3)11(12)14-9/h5-6H,1-4H3/b7-5+
InChIKey
NRLCQITWKJENAT-FNORWQNLSA-N
Synonyms
NECTRIAPYRONE; 57685-79-7; 6-[(E)-but-2-en-2-yl]-4-methoxy-3-methylpyran-2-one; 6-((E)-But-2-en-2-yl)-4-methoxy-3-methylpyran-2-one; NSC263671; NRLCQITWKJENAT-FNORWQNLSA-; CHEBI:142639; NSC 263671; NSC-263671; 6-[(2E)-but-2-en-2-yl]-4-methoxy-3-methyl-2H-pyran-2-one
CAS 57685-79-7
PubChem CID 5358550
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: 194.23 ALogp: 2.5
HBD: 0 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 35.5 Aromatic Rings: 1
Heavy Atoms: 14 QED Weighted: 0.726

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.571 MDCK Permeability: 0.00001700
Pgp-inhibitor: 0.018 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.912

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.085 Plasma Protein Binding (PPB): 91.75%
Volume Distribution (VD): 1.206 Fu: 16.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.969 CYP1A2-substrate: 0.957
CYP2C19-inhibitor: 0.877 CYP2C19-substrate: 0.822
CYP2C9-inhibitor: 0.372 CYP2C9-substrate: 0.823
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.853
CYP3A4-inhibitor: 0.067 CYP3A4-substrate: 0.326

ADMET: Excretion

Clearance (CL): 4.751 Half-life (T1/2): 0.501

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.304
Drug-inuced Liver Injury (DILI): 0.622 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.067 Maximum Recommended Daily Dose: 0.054
Skin Sensitization: 0.242 Carcinogencity: 0.344
Eye Corrosion: 0.673 Eye Irritation: 0.939
Respiratory Toxicity: 0.081
*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.