Natural Product: ENC003751

NPs Basic Information

Download MOL File
Name
Infectopyrone B
Molecular Formula C15H18O6
IUPAC Name*
5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
SMILES
CC(=CC(=O)O)C=C(C)C1=CC(=C(C(=O)O1)COC)OC
InChI
InChI=1S/C15H18O6/c1-9(6-14(16)17)5-10(2)12-7-13(20-4)11(8-19-3)15(18)21-12/h5-7H,8H2,1-4H3,(H,16,17)
InChIKey
AOQHUVRBRIOYHU-UHFFFAOYSA-N
Synonyms
Infectopyrone B
CAS NA
PubChem CID 139587599
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty acids and conjugate
          • Direct Parent: Medium-chain fatty acids

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: 294.3 ALogp: 2.0
HBD: 1 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 82.1 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.641

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.734 MDCK Permeability: 0.00001270
Pgp-inhibitor: 0.01 Pgp-substrate: 0.025
Human Intestinal Absorption (HIA): 0.333 20% Bioavailability (F20%): 0.041
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.13 Plasma Protein Binding (PPB): 70.92%
Volume Distribution (VD): 0.602 Fu: 31.09%

ADMET: Metabolism

CYP1A2-inhibitor: 0.177 CYP1A2-substrate: 0.892
CYP2C19-inhibitor: 0.098 CYP2C19-substrate: 0.076
CYP2C9-inhibitor: 0.461 CYP2C9-substrate: 0.433
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.264
CYP3A4-inhibitor: 0.008 CYP3A4-substrate: 0.159

ADMET: Excretion

Clearance (CL): 1.581 Half-life (T1/2): 0.906

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.875
Drug-inuced Liver Injury (DILI): 0.914 AMES Toxicity: 0.052
Rat Oral Acute Toxicity: 0.217 Maximum Recommended Daily Dose: 0.048
Skin Sensitization: 0.903 Carcinogencity: 0.748
Eye Corrosion: 0.01 Eye Irritation: 0.122
Respiratory Toxicity: 0.06
*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.