Natural Product: ENC003307

NPs Basic Information

Download MOL File
Name
(+/-)-Penifupyrone
Molecular Formula C19H18O8
IUPAC Name*
methyl 3,5-dimethoxy-2-(5-methyl-7-oxo-5,6-dihydrofuro[3,2-b]pyran-3-carbonyl)benzoate
SMILES
CC1CC(=O)C2=C(O1)C(=CO2)C(=O)C3=C(C=C(C=C3OC)OC)C(=O)OC
InChI
InChI=1S/C19H18O8/c1-9-5-13(20)18-17(27-9)12(8-26-18)16(21)15-11(19(22)25-4)6-10(23-2)7-14(15)24-3/h6-9H,5H2,1-4H3
InChIKey
BLDKOKNYBYRQGV-UHFFFAOYSA-N
Synonyms
CHEMBL3593570; (+/-)-penifupyrone; BDBM50104669
CAS NA
PubChem CID 122182016
ChEMBL ID CHEMBL3593570
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl-phenylketones

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: 374.3 ALogp: 2.3
HBD: 0 HBA: 8
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 101.0 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.579

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.574 MDCK Permeability: 0.00005790
Pgp-inhibitor: 0.929 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.138

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.138 Plasma Protein Binding (PPB): 73.08%
Volume Distribution (VD): 0.658 Fu: 12.64%

ADMET: Metabolism

CYP1A2-inhibitor: 0.848 CYP1A2-substrate: 0.88
CYP2C19-inhibitor: 0.92 CYP2C19-substrate: 0.131
CYP2C9-inhibitor: 0.863 CYP2C9-substrate: 0.809
CYP2D6-inhibitor: 0.607 CYP2D6-substrate: 0.67
CYP3A4-inhibitor: 0.818 CYP3A4-substrate: 0.207

ADMET: Excretion

Clearance (CL): 11.696 Half-life (T1/2): 0.291

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.403
Drug-inuced Liver Injury (DILI): 0.947 AMES Toxicity: 0.123
Rat Oral Acute Toxicity: 0.751 Maximum Recommended Daily Dose: 0.614
Skin Sensitization: 0.059 Carcinogencity: 0.825
Eye Corrosion: 0.003 Eye Irritation: 0.031
Respiratory Toxicity: 0.864
*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.